# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_927lr086_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1835341'
loop_
_audit_author_name
_audit_author_address
'E. Carolina Sanudo'
;Universitat de Barcelona
Spain
;
_audit_update_record             
;
2019-07-16 deposited with the CCDC.	2019-07-19 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_927lr086_0m_a       
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: This is correct, the large spaces between the molecular units and free rotating tert-butyl groups of SALO ligands cause the crystal to be very weakly diffracting. Visual inspection of the  diffraction pattern showed a sharp decline in observed spots at resolutions greater than 0.9 A. Several crystals were tested and the best dataset is reported.
;
_vrf_PLAT220_927lr086_0m_a       
;
PROBLEM: Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range        9.8 Ratio
RESPONSE: Free rotating tert-butyl groups on SALO ligands cause this.
;
_vrf_PLAT242_927lr086_0m_a       
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of       C12B Check
RESPONSE: Pat of a a tert-butyl group of a SALO ligand, C12B is the quaternary carbon, better defined than the free rotating methyl groups.
;
_vrf_PLAT342_927lr086_0m_a       
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02305 Ang.
RESPONSE: This is caused by the rotating tert-butyl groups.
;
# Added during the CSD deposition process: Tuesday 16 July 2019 10:58 AM
# end Validation Reply Form

_audit_creation_date             2019-07-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C97 H122 Cl4 Co4 Dy N5 O22, 2(C2 H3 N) [+solvent]'
_chemical_formula_sum            'C101 H121 Cl4 Co4 Dy N7 O28 [+solvent]'
_chemical_formula_weight         2421.06
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   20.3905(6)
_cell_length_b                   33.2699(10)
_cell_length_c                   21.2501(7)
_cell_angle_alpha                90
_cell_angle_beta                 115.857(2)
_cell_angle_gamma                90
_cell_volume                     12972.6(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9936
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.77
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   0.829
_shelx_estimated_absorpt_T_min   0.759
_exptl_absorpt_coefficient_mu    1.216
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.6185
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.1477 before and 0.0609 after correction.
The Ratio of minimum to maximum transmission is 0.8303.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4968
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0730
_diffrn_reflns_av_unetI/netI     0.0812
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            62851
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        23.657
_diffrn_reflns_theta_max         23.657
_diffrn_reflns_theta_min         1.110
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14418
_reflns_number_total             19398
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         3.641
_refine_diff_density_min         -2.248
_refine_diff_density_rms         0.227
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1267
_refine_ls_number_reflns         19398
_refine_ls_number_restraints     693
_refine_ls_R_factor_all          0.1200
_refine_ls_R_factor_gt           0.0922
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1305P)²+158.0370P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2512
_refine_ls_wR_factor_ref         0.2805
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 C4D-C8D = C8D-C9D = C8D-C10D = C8D-C11D
 1.55019 with sigma of 0.01
 C9D-C10D = C10D-C11D = C11D-C9D
 2.542312 with sigma of 0.01
 C6D-C12D = C12D-C13D = C12D-C14D = C12D-C15D
 1.54811 with sigma of 0.01
 C13D-C14D = C14D-C15D = C15D-C13D
 2.5389 with sigma of 0.01
 C6B-C12B = C12B-C13B = C12B-C14B = C12B-C15B
 1.55127 with sigma of 0.01
 C13B-C14B = C14B-C15B = C15B-C13B
 2.544083 with sigma of 0.01
 C4B-C8B = C8B-C9B = C8B-C10B = C8B-C11B
 1.55388 with sigma of 0.01
 C9B-C10B = C10B-C11B = C11B-C9B
 2.548363 with sigma of 0.01
 C2S-C3S = C4S-C5S
 1.5836 with sigma of 0.005
 C4E-C8E = C8E-C9E = C8E-C10E = C8E-C11E
 1.5836 with sigma of 0.01
 C9E-C10E = C10E-C11E = C11E-C9E
 2.597104 with sigma of 0.01
 C6E-C12E = C12E-C13E = C12E-C14E = C12E-C15E
 1.5836 with sigma of 0.01
 C13E-C14E = C14E-C15E = C15E-C13E
 2.597104 with sigma of 0.01
 H7E-H13O
 2.04 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
C2S \\sim C3S \\sim N1S \\sim N2S \\sim C4S \\sim C5S: within 2A with sigma of
0.001 and sigma for terminal atoms of 0.002
C9E: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O3E) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C2S) \\sim Ueq, Uanis(C3S) \\sim Ueq, Uanis(N1S) \\sim Ueq, Uanis(N2S)
\\sim Ueq, Uanis(C4S) \\sim Ueq, Uanis(C5S) \\sim Ueq: with sigma of 0.001 and
sigma for terminal atoms of 0.002
Uanis(C9E) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C1A) \\sim Ueq, Uanis(C1B)
\\sim Ueq, Uanis(C2B) \\sim Ueq, Uanis(C3B) \\sim Ueq, Uanis(C4B) \\sim Ueq,
Uanis(C5B) \\sim Ueq, Uanis(C6B) \\sim Ueq, Uanis(C7B) \\sim Ueq, Uanis(C1C)
\\sim Ueq, Uanis(C1D) \\sim Ueq, Uanis(C1E) \\sim Ueq, Uanis(C2E) \\sim Ueq,
Uanis(C3E) \\sim Ueq, Uanis(C4E) \\sim Ueq, Uanis(C5E) \\sim Ueq, Uanis(C6E)
\\sim Ueq, Uanis(C7E) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C2A) \\sim Ueq,
Uanis(C2C) \\sim Ueq, Uanis(C2D) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C3A)
\\sim Ueq, Uanis(C3C) \\sim Ueq, Uanis(C3D) \\sim Ueq, Uanis(C5) \\sim Ueq,
Uanis(C4A) \\sim Ueq, Uanis(C4C) \\sim Ueq, Uanis(C4D) \\sim Ueq, Uanis(C6)
\\sim Ueq, Uanis(C5A) \\sim Ueq, Uanis(C5C) \\sim Ueq, Uanis(C5D) \\sim Ueq,
Uanis(C7) \\sim Ueq, Uanis(C6A) \\sim Ueq, Uanis(C6C) \\sim Ueq, Uanis(C6D)
\\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C7A) \\sim Ueq, Uanis(C7C) \\sim Ueq,
Uanis(C7D) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C8A) \\sim Ueq, Uanis(C8B)
\\sim Ueq, Uanis(C8C) \\sim Ueq, Uanis(C8D) \\sim Ueq, Uanis(C8E) \\sim Ueq,
Uanis(C10) \\sim Ueq, Uanis(C9A) \\sim Ueq, Uanis(C9B) \\sim Ueq, Uanis(C9C)
\\sim Ueq, Uanis(C9D) \\sim Ueq, Uanis(C9E) \\sim Ueq, Uanis(C11) \\sim Ueq,
Uanis(C10A) \\sim Ueq, Uanis(C10B) \\sim Ueq, Uanis(C10C) \\sim Ueq,
Uanis(C10D) \\sim Ueq, Uanis(C10E) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C11A)
\\sim Ueq, Uanis(C11B) \\sim Ueq, Uanis(C11C) \\sim Ueq, Uanis(C11D) \\sim Ueq,
Uanis(C11E) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C12A) \\sim Ueq, Uanis(C12B)
\\sim Ueq, Uanis(C12C) \\sim Ueq, Uanis(C12D) \\sim Ueq, Uanis(C12E) \\sim Ueq,
Uanis(C14) \\sim Ueq, Uanis(C13A) \\sim Ueq, Uanis(C13B) \\sim Ueq, Uanis(C13C)
\\sim Ueq, Uanis(C13D) \\sim Ueq, Uanis(C13E) \\sim Ueq, Uanis(C15) \\sim Ueq,
Uanis(C14A) \\sim Ueq, Uanis(C14B) \\sim Ueq, Uanis(C14C) \\sim Ueq,
Uanis(C14D) \\sim Ueq, Uanis(C14E) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C15A)
\\sim Ueq, Uanis(C15B) \\sim Ueq, Uanis(C15C) \\sim Ueq, Uanis(C15D) \\sim Ueq,
Uanis(C15E) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C19)
\\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C22) \\sim Ueq,
Uanis(C5S) \\sim Ueq, Uanis(C4S) \\sim Ueq, Uanis(C3S) \\sim Ueq, Uanis(C2S)
\\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
4. Others
 1(DFIX)=1(DFIX)=1(DFIX)=FVAR(1)
 1(DFIX)=1(DFIX)=1.64*FVAR(2)
 Fixed Sof: O3B(0.7) H3B(0.7) O4B(0.3) H4B(0.3) H3BA(0.5) H7B(0.5)
5.a Rotating group:
 O8(H8A,H8B)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3B(H3BA), C5B(H5B), C7B(H7B), C5E(H5E), C7E(H7E), C3(H3), C4(H4),
 C5A(H5A), C5C(H5C), C5D(H5D), C7(H7), C8(H8), C7A(H7A), C7C(H7C), C7D(H7D),
 C9(H9), C12(H12), C13(H13), C14(H14), C17(H17), C18(H18), C19(H19)
5.c Fitted hexagon refined as free rotating group:
 C2B(C3B,C4B,C5B,C6B,C7B), C2E(C3E,C4E,C5E,C6E,C7E)
5.d Tetrahedral OH refined with riding coordinates:
 O3E(H3E), O4B(H4B)
5.e Tetrahedral OH refined as rotating group:
 O3A(H3A), O3B(H3B), O3C(H3C), O3D(H3D)
5.f Idealised Me refined with riding coordinates:
 C9E(H9EA,H9EB,H9EC), C10B(H10D,H10E,H10F), C10E(H10M,H10N,H10O), C11E(H11M,
 H11N,H11O), C13B(H13D,H13E,H13F), C13E(H13M,H13N,H13O), C14E(H14M,H14N,H14O),
 C15E(H15M,H15N,H15O), C5S(H5SA,H5SB,H5SC)
5.g Idealised Me refined as rotating group:
 C9A(H9AA,H9AB,H9AC), C9B(H9BA,H9BB,H9BC), C9C(H9CA,H9CB,H9CC), C9D(H9DA,H9DB,
 H9DC), C10A(H10A,H10B,H10C), C10C(H10G,H10H,H10I), C10D(H10J,H10K,H10L),
 C11A(H11A,H11B,H11C), C11B(H11D,H11E,H11F), C11C(H11G,H11H,H11I), C11D(H11J,
 H11K,H11L), C13A(H13A,H13B,H13C), C13C(H13G,H13H,H13I), C13D(H13J,H13K,H13L),
 C14A(H14A,H14B,H14C), C14B(H14D,H14E,H14F), C14C(H14G,H14H,H14I), C14D(H14J,
 H14K,H14L), C15A(H15A,H15B,H15C), C15B(H15D,H15E,H15F), C15C(H15G,H15H,H15I),
 C15D(H15J,H15K,H15L), C22(H22A,H22B,H22C), C3S(H3SA,H3SB,H3SC)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.36985(3) 0.74135(2) 0.38526(3) 0.02922(18) Uani 1 1 d . . . . .
Co1 Co 0.43935(8) 0.63813(4) 0.36111(7) 0.0293(3) Uani 1 1 d . . . . .
Co2 Co 0.46455(7) 0.66706(4) 0.50952(7) 0.0278(3) Uani 1 1 d . . . . .
Co3 Co 0.28307(8) 0.63910(4) 0.37846(7) 0.0309(4) Uani 1 1 d . . . . .
Co4 Co 0.26442(8) 0.68267(5) 0.24009(8) 0.0356(4) Uani 1 1 d . . . . .
Cl1 Cl 0.5488(2) 0.61662(12) 0.27715(19) 0.0653(11) Uani 1 1 d . . . . .
Cl2 Cl 0.5003(2) 0.52770(11) 0.3386(2) 0.0749(12) Uani 1 1 d . . . . .
Cl3 Cl 0.1962(2) 0.53053(11) 0.3621(3) 0.0886(15) Uani 1 1 d . . . . .
Cl4 Cl 0.1710(2) 0.60867(13) 0.4595(2) 0.0717(11) Uani 1 1 d . . . . .
O1 O 0.4578(4) 0.6902(2) 0.4163(3) 0.0272(15) Uani 1 1 d . . . . .
O2 O 0.2727(4) 0.6961(2) 0.3388(4) 0.0331(17) Uani 1 1 d . . . . .
O1A O 0.3865(5) 0.8163(2) 0.3846(4) 0.042(2) Uani 1 1 d . . . . .
O1B O 0.5249(4) 0.7137(2) 0.5690(4) 0.0372(18) Uani 1 1 d . . . . .
O1C O 0.5593(4) 0.6344(2) 0.5320(4) 0.0347(17) Uani 1 1 d . . . . .
O1D O 0.2731(4) 0.7754(2) 0.2824(4) 0.0385(19) Uani 1 1 d . . . . .
O1E O 0.1647(4) 0.6548(3) 0.2111(4) 0.056(2) Uani 1 1 d . . . . .
O3 O 0.3653(4) 0.7100(2) 0.2814(4) 0.0334(17) Uani 1 1 d . . . . .
O2A O 0.4577(4) 0.7767(2) 0.3563(4) 0.0387(19) Uani 1 1 d . . . . .
O2B O 0.4670(4) 0.7632(2) 0.4960(4) 0.0356(18) Uani 1 1 d . . . . .
O2C O 0.5390(4) 0.6166(2) 0.4226(4) 0.0377(18) Uani 1 1 d . . . . .
O2D O 0.2090(4) 0.7340(3) 0.1961(4) 0.043(2) Uani 1 1 d . . . . .
O2E O 0.1793(4) 0.6263(2) 0.3124(4) 0.0410(19) Uani 1 1 d . . . . .
O4 O 0.3210(4) 0.6313(2) 0.2956(4) 0.0348(17) Uani 1 1 d . . . . .
O3A O 0.5597(7) 0.8044(3) 0.3329(7) 0.081(3) Uani 1 1 d . . . . .
H3A H 0.5346 0.7872 0.3416 0.121 Uiso 1 1 calc GR . . . .
O3B O 0.5159(7) 0.8336(3) 0.5183(6) 0.048(3) Uani 0.7 1 d . . P A 1
H3B H 0.4835 0.8158 0.5024 0.072 Uiso 0.7 1 calc GR . P A 1
O3C O 0.6855(4) 0.6251(4) 0.6319(5) 0.080(4) Uani 1 1 d . . . . .
H3C H 0.6450 0.6159 0.6265 0.119 Uiso 1 1 calc GR . . . .
O3D O 0.2485(6) 0.8505(3) 0.2642(5) 0.064(3) Uani 1 1 d . . . . .
H3D H 0.2760 0.8304 0.2777 0.095 Uiso 1 1 calc GR . . . .
O3E O 0.0357(8) 0.6825(6) 0.1350(9) 0.148(6) Uani 1 1 d . U . . .
H3E H 0.0815 0.6827 0.1543 0.223 Uiso 1 1 calc R . . . .
O5 O 0.3980(4) 0.6226(2) 0.4390(3) 0.0285(16) Uani 1 1 d . . . . .
O4B O 0.6419(18) 0.7260(9) 0.6707(18) 0.075(11) Uani 0.3 1 d . . P B 2
H4B H 0.6062 0.7132 0.6413 0.112 Uiso 0.3 1 calc R . P B 2
O6 O 0.3669(3) 0.6985(2) 0.4770(4) 0.0299(16) Uani 1 1 d . . . . .
O8 O 0.2891(5) 0.7730(3) 0.4268(4) 0.045(2) Uani 1 1 d . . . . .
H8A H 0.2437 0.7618 0.4071 0.068 Uiso 1 1 d GR . . . .
H8B H 0.2799 0.7991 0.4123 0.068 Uiso 1 1 d GR . . . .
N1 N 0.4539(5) 0.6692(3) 0.2797(5) 0.036(2) Uani 1 1 d . . . . .
N2 N 0.3970(5) 0.5815(3) 0.3072(5) 0.045(2) Uani 1 1 d . . . . .
N3 N 0.3110(5) 0.5767(3) 0.4118(6) 0.045(3) Uani 1 1 d . . . . .
N4 N 0.2725(4) 0.6600(3) 0.4693(4) 0.031(2) Uani 1 1 d . . . . .
N5 N 0.4494(5) 0.6401(3) 0.5919(5) 0.042(2) Uani 1 1 d . . . . .
C1 C 0.4163(6) 0.7050(4) 0.2607(5) 0.034(3) Uani 1 1 d . U . . .
C2 C 0.4324(6) 0.7334(4) 0.2220(6) 0.039(3) Uani 1 1 d . U . . .
H2 H 0.4064 0.7581 0.2099 0.047 Uiso 1 1 calc R . . . .
C1A C 0.4384(7) 0.8124(4) 0.3665(6) 0.043(3) Uani 1 1 d . U . . .
C1B C 0.5187(6) 0.7491(4) 0.5487(6) 0.035(3) Uani 1 1 d . U . . .
C2B C 0.5781(4) 0.7784(2) 0.5931(4) 0.042(3) Uani 1 1 d . U . . .
C3B C 0.5744(4) 0.8189(2) 0.5757(3) 0.043(3) Uani 1 1 d G U . . .
H3BA H 0.5348 0.8286 0.5347 0.052 Uiso 0.5 1 calc R . P A 2
C4B C 0.6286(5) 0.84514(17) 0.6183(4) 0.055(4) Uani 1 1 d DG U . . .
C5B C 0.6865(4) 0.8309(2) 0.6783(4) 0.061(4) Uani 1 1 d G U . . .
H5B H 0.7236 0.8488 0.7075 0.073 Uiso 1 1 calc R . . . .
C6B C 0.6902(4) 0.7904(2) 0.6957(3) 0.054(3) Uani 1 1 d DG U . . .
C7B C 0.6360(4) 0.76415(17) 0.6530(4) 0.048(3) Uani 1 1 d G U . . .
H7B H 0.6385 0.7365 0.6649 0.057 Uiso 0.5 1 calc R . P B 1
C1C C 0.5793(6) 0.6199(3) 0.4877(6) 0.036(3) Uani 1 1 d . U . . .
C1D C 0.2202(6) 0.7675(3) 0.2238(5) 0.031(2) Uani 1 1 d . U . . .
C1E C 0.1407(7) 0.6363(4) 0.2505(7) 0.049(3) Uani 1 1 d . U . . .
C2E C 0.0613(4) 0.6305(4) 0.2231(6) 0.084(5) Uani 1 1 d . U . . .
C3E C 0.0095(6) 0.6522(4) 0.1679(7) 0.119(7) Uani 1 1 d G U . . .
C4E C -0.0642(6) 0.6447(5) 0.1462(7) 0.142(9) Uani 1 1 d DG U . . .
C5E C -0.0862(4) 0.6155(5) 0.1798(8) 0.153(10) Uani 1 1 d G U . . .
H5E H -0.1366 0.6103 0.1650 0.184 Uiso 1 1 calc R . . . .
C6E C -0.0344(5) 0.5938(4) 0.2350(7) 0.097(6) Uani 1 1 d DG U . . .
C7E C 0.0394(5) 0.6013(3) 0.2567(5) 0.065(4) Uani 1 1 d G U . . .
H7E H 0.0748 0.5865 0.2944 0.078 Uiso 1 1 calc DR . . . .
C3 C 0.4860(8) 0.7258(5) 0.2009(7) 0.057(4) Uani 1 1 d . U . . .
H3 H 0.4975 0.7455 0.1748 0.069 Uiso 1 1 calc R . . . .
C2A C 0.4749(8) 0.8475(4) 0.3535(7) 0.050(3) Uani 1 1 d . U . . .
C2C C 0.6561(5) 0.6044(3) 0.5135(6) 0.037(3) Uani 1 1 d . U . . .
C2D C 0.1723(7) 0.8019(4) 0.1877(7) 0.049(3) Uani 1 1 d . U . . .
C4 C 0.5241(7) 0.6890(4) 0.2178(6) 0.047(3) Uani 1 1 d . U . . .
H4 H 0.5597 0.6825 0.2019 0.056 Uiso 1 1 calc R . . . .
C3A C 0.5344(8) 0.8431(4) 0.3372(7) 0.054(3) Uani 1 1 d . U . . .
C3C C 0.7051(7) 0.6080(4) 0.5839(7) 0.050(3) Uani 1 1 d . U . . .
C3D C 0.1873(8) 0.8407(4) 0.2076(7) 0.051(3) Uani 1 1 d . U . . .
C5 C 0.5069(7) 0.6631(4) 0.2585(7) 0.049(3) Uani 1 1 d . U . . .
C4A C 0.5695(8) 0.8766(5) 0.3275(7) 0.058(4) Uani 1 1 d . U . . .
C4C C 0.7797(7) 0.5940(4) 0.6089(7) 0.058(4) Uani 1 1 d . U . . .
C4D C 0.1385(9) 0.8716(4) 0.1675(8) 0.073(5) Uani 1 1 d D U . . .
C6 C 0.3280(7) 0.5948(4) 0.2756(6) 0.043(3) Uani 1 1 d . U . . .
C5A C 0.5445(10) 0.9140(5) 0.3364(8) 0.075(5) Uani 1 1 d . U . . .
H5A H 0.5698 0.9371 0.3325 0.090 Uiso 1 1 calc R . . . .
C5C C 0.7962(6) 0.5777(4) 0.5585(8) 0.054(4) Uani 1 1 d . U . . .
H5C H 0.8449 0.5688 0.5727 0.065 Uiso 1 1 calc R . . . .
C5D C 0.0796(9) 0.8624(5) 0.1151(9) 0.072(5) Uani 1 1 d . U . . .
H5D H 0.0479 0.8836 0.0900 0.086 Uiso 1 1 calc R . . . .
C7 C 0.2745(9) 0.5720(5) 0.2281(9) 0.078(5) Uani 1 1 d . U . . .
H7 H 0.2260 0.5819 0.2051 0.094 Uiso 1 1 calc R . . . .
C6A C 0.4853(10) 0.9198(5) 0.3505(8) 0.069(4) Uani 1 1 d . U . . .
C6C C 0.7489(7) 0.5730(4) 0.4892(7) 0.053(3) Uani 1 1 d . U . . .
C6D C 0.0584(7) 0.8234(6) 0.0918(7) 0.071(4) Uani 1 1 d D U . . .
C8 C 0.2922(12) 0.5334(6) 0.2136(11) 0.111(7) Uani 1 1 d . U . . .
H8 H 0.2559 0.5172 0.1792 0.134 Uiso 1 1 calc R . . . .
C7A C 0.4485(8) 0.8867(4) 0.3608(6) 0.054(3) Uani 1 1 d . U . . .
H7A H 0.4084 0.8900 0.3720 0.065 Uiso 1 1 calc R . . . .
C7C C 0.6771(7) 0.5875(4) 0.4675(6) 0.043(3) Uani 1 1 d . U . . .
H7C H 0.6431 0.5853 0.4197 0.051 Uiso 1 1 calc R . . . .
C7D C 0.1071(7) 0.7923(5) 0.1292(7) 0.062(4) Uani 1 1 d . U . . .
H7D H 0.0957 0.7651 0.1149 0.075 Uiso 1 1 calc R . . . .
C9 C 0.3613(11) 0.5194(6) 0.2488(11) 0.106(7) Uani 1 1 d . U . . .
H9 H 0.3733 0.4927 0.2418 0.127 Uiso 1 1 calc R . . . .
C8A C 0.6389(9) 0.8706(5) 0.3150(9) 0.073(4) Uani 1 1 d . U . . .
C8B C 0.6217(6) 0.8905(3) 0.5970(6) 0.073(5) Uani 1 1 d D U . . .
C8C C 0.8344(9) 0.5972(7) 0.6870(10) 0.089(6) Uani 1 1 d . U . . .
C8D C 0.1578(7) 0.9163(4) 0.1880(6) 0.085(5) Uani 1 1 d D U . . .
C8E C -0.1247(9) 0.6700(7) 0.0847(9) 0.176(12) Uani 1 1 d D U . . .
C10 C 0.4126(9) 0.5442(4) 0.2939(8) 0.063(4) Uani 1 1 d . U . . .
C9A C 0.6993(9) 0.8473(6) 0.3735(9) 0.090(6) Uani 1 1 d . U . . .
H9AA H 0.6821 0.8202 0.3764 0.136 Uiso 1 1 calc GR . . . .
H9AB H 0.7128 0.8613 0.4181 0.136 Uiso 1 1 calc GR . . . .
H9AC H 0.7420 0.8456 0.3637 0.136 Uiso 1 1 calc GR . . . .
C9B C 0.6849(8) 0.9150(5) 0.6546(8) 0.116(8) Uani 1 1 d D U . . .
H9BA H 0.6774 0.9437 0.6438 0.174 Uiso 1 1 calc GR . . . .
H9BB H 0.7316 0.9066 0.6559 0.174 Uiso 1 1 calc GR . . . .
H9BC H 0.6853 0.9099 0.7002 0.174 Uiso 1 1 calc GR . . . .
C9C C 0.9085(7) 0.5821(6) 0.6980(9) 0.088(6) Uani 1 1 d . U . . .
H9CA H 0.9109 0.5530 0.7049 0.132 Uiso 1 1 calc GR . . . .
H9CB H 0.9461 0.5951 0.7394 0.132 Uiso 1 1 calc GR . . . .
H9CC H 0.9165 0.5886 0.6569 0.132 Uiso 1 1 calc GR . . . .
C9D C 0.2305(8) 0.9261(5) 0.1845(9) 0.103(7) Uani 1 1 d D U . . .
H9DA H 0.2248 0.9215 0.1368 0.155 Uiso 1 1 calc GR . . . .
H9DB H 0.2692 0.9087 0.2171 0.155 Uiso 1 1 calc GR . . . .
H9DC H 0.2434 0.9543 0.1973 0.155 Uiso 1 1 calc GR . . . .
C9E C -0.116(2) 0.7167(9) 0.102(2) 0.31(3) Uani 1 1 d D U . . .
H9EA H -0.1239 0.7218 0.1438 0.461 Uiso 1 1 calc R . . . .
H9EB H -0.1523 0.7317 0.0624 0.461 Uiso 1 1 calc R . . . .
H9EC H -0.0671 0.7254 0.1107 0.461 Uiso 1 1 calc R . . . .
C11 C 0.3820(6) 0.5852(3) 0.4477(6) 0.032(2) Uani 1 1 d . U . . .
C10A C 0.6191(10) 0.8466(6) 0.2468(9) 0.091(6) Uani 1 1 d . U . . .
H10A H 0.5889 0.8633 0.2065 0.136 Uiso 1 1 calc GR . . . .
H10B H 0.5920 0.8223 0.2473 0.136 Uiso 1 1 calc GR . . . .
H10C H 0.6638 0.8389 0.2434 0.136 Uiso 1 1 calc GR . . . .
C10B C 0.5475(7) 0.9083(5) 0.5881(9) 0.099(6) Uani 1 1 d D U . . .
H10D H 0.5443 0.9366 0.5739 0.149 Uiso 1 1 calc R . . . .
H10E H 0.5440 0.9064 0.6325 0.149 Uiso 1 1 calc R . . . .
H10F H 0.5075 0.8931 0.5521 0.149 Uiso 1 1 calc R . . . .
C10C C 0.8436(9) 0.6414(8) 0.7051(13) 0.149(11) Uani 1 1 d . U . . .
H10G H 0.7981 0.6556 0.6766 0.223 Uiso 1 1 calc GR . . . .
H10H H 0.8831 0.6523 0.6958 0.223 Uiso 1 1 calc GR . . . .
H10I H 0.8555 0.6448 0.7547 0.223 Uiso 1 1 calc GR . . . .
C10D C 0.1645(11) 0.9254(5) 0.2624(7) 0.115(8) Uani 1 1 d D U . . .
H10J H 0.1780 0.9537 0.2740 0.172 Uiso 1 1 calc GR . . . .
H10K H 0.2021 0.9081 0.2966 0.172 Uiso 1 1 calc GR . . . .
H10L H 0.1177 0.9202 0.2635 0.172 Uiso 1 1 calc GR . . . .
C10E C -0.1114(12) 0.6609(10) 0.0179(10) 0.191(13) Uani 1 1 d D U . . .
H10M H -0.1170 0.6320 0.0080 0.287 Uiso 1 1 calc R . . . .
H10N H -0.0621 0.6693 0.0269 0.287 Uiso 1 1 calc R . . . .
H10O H -0.1471 0.6757 -0.0223 0.287 Uiso 1 1 calc R . . . .
C12 C 0.4332(6) 0.5553(4) 0.4869(6) 0.042(3) Uani 1 1 d . U . . .
H12 H 0.4834 0.5616 0.5126 0.051 Uiso 1 1 calc R . . . .
C11A C 0.6699(12) 0.9123(6) 0.3083(13) 0.117(8) Uani 1 1 d . U . . .
H11A H 0.7110 0.9084 0.2966 0.176 Uiso 1 1 calc GR . . . .
H11B H 0.6866 0.9267 0.3528 0.176 Uiso 1 1 calc GR . . . .
H11C H 0.6318 0.9279 0.2713 0.176 Uiso 1 1 calc GR . . . .
C11B C 0.6278(10) 0.8946(5) 0.5266(7) 0.111(7) Uani 1 1 d D U . . .
H11D H 0.5995 0.8732 0.4946 0.166 Uiso 1 1 calc GR . . . .
H11E H 0.6791 0.8923 0.5355 0.166 Uiso 1 1 calc GR . . . .
H11F H 0.6088 0.9208 0.5056 0.166 Uiso 1 1 calc GR . . . .
C11C C 0.8076(9) 0.5734(8) 0.7297(9) 0.122(8) Uani 1 1 d . U . . .
H11G H 0.7595 0.5833 0.7222 0.183 Uiso 1 1 calc GR . . . .
H11H H 0.8417 0.5760 0.7792 0.183 Uiso 1 1 calc GR . . . .
H11I H 0.8039 0.5450 0.7158 0.183 Uiso 1 1 calc GR . . . .
C11D C 0.0962(9) 0.9429(6) 0.1335(8) 0.135(9) Uani 1 1 d D U . . .
H11J H 0.1093 0.9713 0.1434 0.203 Uiso 1 1 calc GR . . . .
H11K H 0.0504 0.9378 0.1366 0.203 Uiso 1 1 calc GR . . . .
H11L H 0.0903 0.9364 0.0864 0.203 Uiso 1 1 calc GR . . . .
C11E C -0.2039(14) 0.6556(10) 0.0714(17) 0.232(17) Uani 1 1 d D U . . .
H11M H -0.2114 0.6608 0.1132 0.347 Uiso 1 1 calc R . . . .
H11N H -0.2088 0.6268 0.0612 0.347 Uiso 1 1 calc R . . . .
H11O H -0.2404 0.6704 0.0316 0.347 Uiso 1 1 calc R . . . .
C13 C 0.4078(7) 0.5174(4) 0.4863(7) 0.053(3) Uani 1 1 d . U . . .
H13 H 0.4406 0.4969 0.5131 0.064 Uiso 1 1 calc R . . . .
C12A C 0.4623(11) 0.9625(4) 0.3577(8) 0.075(5) Uani 1 1 d . U . . .
C12B C 0.7547(6) 0.7764(4) 0.7662(6) 0.079(5) Uani 1 1 d D U . . .
C12C C 0.7715(8) 0.5535(6) 0.4371(8) 0.074(5) Uani 1 1 d . U . . .
C12D C -0.0137(7) 0.8153(5) 0.0262(7) 0.108(7) Uani 1 1 d D U . . .
C12E C -0.0637(9) 0.5641(5) 0.2740(9) 0.110(7) Uani 1 1 d D U . . .
C14 C 0.3346(7) 0.5082(4) 0.4470(8) 0.060(4) Uani 1 1 d . U . . .
H14 H 0.3169 0.4816 0.4449 0.072 Uiso 1 1 calc R . . . .
C13A C 0.5353(14) 0.9872(7) 0.4066(15) 0.155(11) Uani 1 1 d . U . . .
H13A H 0.5727 0.9825 0.3902 0.232 Uiso 1 1 calc GR . . . .
H13B H 0.5532 0.9779 0.4550 0.232 Uiso 1 1 calc GR . . . .
H13C H 0.5241 1.0159 0.4041 0.232 Uiso 1 1 calc GR . . . .
C13B C 0.7848(13) 0.7343(5) 0.7609(12) 0.179(13) Uani 1 1 d D U . . .
H13D H 0.7986 0.7341 0.7221 0.269 Uiso 1 1 calc R . . . .
H13E H 0.7471 0.7139 0.7525 0.269 Uiso 1 1 calc R . . . .
H13F H 0.8276 0.7282 0.8047 0.269 Uiso 1 1 calc R . . . .
C13C C 0.7682(18) 0.5904(10) 0.3823(16) 0.180(13) Uani 1 1 d . U . . .
H13G H 0.7899 0.5810 0.3519 0.269 Uiso 1 1 calc GR . . . .
H13H H 0.7955 0.6137 0.4093 0.269 Uiso 1 1 calc GR . . . .
H13I H 0.7174 0.5980 0.3537 0.269 Uiso 1 1 calc GR . . . .
C13D C -0.0167(12) 0.7706(5) 0.0061(11) 0.150(11) Uani 1 1 d D U . . .
H13J H -0.0279 0.7543 0.0386 0.224 Uiso 1 1 calc GR . . . .
H13K H 0.0305 0.7624 0.0086 0.224 Uiso 1 1 calc GR . . . .
H13L H -0.0547 0.7667 -0.0416 0.224 Uiso 1 1 calc GR . . . .
C13E C -0.0068(10) 0.5329(8) 0.3247(14) 0.249(18) Uani 1 1 d D U . . .
H13M H -0.0067 0.5087 0.2985 0.373 Uiso 1 1 calc R . . . .
H13N H -0.0202 0.5257 0.3623 0.373 Uiso 1 1 calc R . . . .
H13O H 0.0420 0.5450 0.3449 0.373 Uiso 1 1 calc DR . . . .
C15 C 0.2889(6) 0.5392(4) 0.4113(7) 0.048(3) Uani 1 1 d . U . . .
C14A C 0.4371(15) 0.9844(7) 0.2931(12) 0.134(9) Uani 1 1 d . U . . .
H14A H 0.4736 0.9827 0.2748 0.201 Uiso 1 1 calc GR . . . .
H14B H 0.4294 1.0126 0.3014 0.201 Uiso 1 1 calc GR . . . .
H14C H 0.3911 0.9727 0.2592 0.201 Uiso 1 1 calc GR . . . .
C14B C 0.7299(15) 0.7761(9) 0.8259(13) 0.222(16) Uani 1 1 d D U . . .
H14D H 0.6781 0.7691 0.8066 0.332 Uiso 1 1 calc GR . . . .
H14E H 0.7374 0.8028 0.8474 0.332 Uiso 1 1 calc GR . . . .
H14F H 0.7586 0.7563 0.8613 0.332 Uiso 1 1 calc GR . . . .
C14C C 0.8470(12) 0.5425(9) 0.4620(12) 0.147(10) Uani 1 1 d . U . . .
H14G H 0.8619 0.5460 0.4243 0.221 Uiso 1 1 calc GR . . . .
H14H H 0.8534 0.5143 0.4770 0.221 Uiso 1 1 calc GR . . . .
H14I H 0.8769 0.5597 0.5016 0.221 Uiso 1 1 calc GR . . . .
C14D C -0.0168(12) 0.8425(6) -0.0342(10) 0.187(14) Uani 1 1 d D U . . .
H14J H -0.0652 0.8404 -0.0738 0.280 Uiso 1 1 calc GR . . . .
H14K H 0.0203 0.8338 -0.0488 0.280 Uiso 1 1 calc GR . . . .
H14L H -0.0077 0.8704 -0.0181 0.280 Uiso 1 1 calc GR . . . .
C14E C -0.1306(13) 0.5414(8) 0.2154(13) 0.228(17) Uani 1 1 d D U . . .
H14M H -0.1429 0.5540 0.1700 0.341 Uiso 1 1 calc R . . . .
H14N H -0.1726 0.5429 0.2262 0.341 Uiso 1 1 calc R . . . .
H14O H -0.1178 0.5132 0.2138 0.341 Uiso 1 1 calc R . . . .
C16 C 0.3182(5) 0.6915(4) 0.4990(5) 0.033(3) Uani 1 1 d . U . . .
C15A C 0.4118(13) 0.9639(6) 0.3925(12) 0.113(7) Uani 1 1 d . U . . .
H15A H 0.4093 0.9915 0.4076 0.169 Uiso 1 1 calc GR . . . .
H15B H 0.4302 0.9460 0.4332 0.169 Uiso 1 1 calc GR . . . .
H15C H 0.3630 0.9552 0.3592 0.169 Uiso 1 1 calc GR . . . .
C15B C 0.8168(12) 0.8081(6) 0.7839(15) 0.226(17) Uani 1 1 d D U . . .
H15D H 0.8184 0.8170 0.7407 0.339 Uiso 1 1 calc GR . . . .
H15E H 0.8637 0.7959 0.8148 0.339 Uiso 1 1 calc GR . . . .
H15F H 0.8074 0.8312 0.8075 0.339 Uiso 1 1 calc GR . . . .
C15C C 0.7218(17) 0.5262(11) 0.3928(17) 0.217(16) Uani 1 1 d . U . . .
H15G H 0.6727 0.5377 0.3744 0.325 Uiso 1 1 calc GR . . . .
H15H H 0.7236 0.5015 0.4185 0.325 Uiso 1 1 calc GR . . . .
H15I H 0.7338 0.5200 0.3539 0.325 Uiso 1 1 calc GR . . . .
C15D C -0.0779(11) 0.8258(7) 0.0439(12) 0.156(11) Uani 1 1 d D U . . .
H15J H -0.0702 0.8526 0.0652 0.234 Uiso 1 1 calc GR . . . .
H15K H -0.0805 0.8060 0.0768 0.234 Uiso 1 1 calc GR . . . .
H15L H -0.1237 0.8256 0.0010 0.234 Uiso 1 1 calc GR . . . .
C15E C -0.0909(19) 0.5931(9) 0.3166(17) 0.27(2) Uani 1 1 d D U . . .
H15M H -0.1110 0.5771 0.3428 0.412 Uiso 1 1 calc R . . . .
H15N H -0.1286 0.6111 0.2842 0.412 Uiso 1 1 calc R . . . .
H15O H -0.0498 0.6091 0.3493 0.412 Uiso 1 1 calc R . . . .
C17 C 0.3136(7) 0.7143(4) 0.5508(7) 0.051(3) Uani 1 1 d . U . . .
H17 H 0.3451 0.7367 0.5699 0.061 Uiso 1 1 calc R . . . .
C18 C 0.2615(8) 0.7043(5) 0.5754(8) 0.067(4) Uani 1 1 d . U . . .
H18 H 0.2567 0.7198 0.6107 0.081 Uiso 1 1 calc R . . . .
C19 C 0.2169(7) 0.6704(5) 0.5457(7) 0.061(4) Uani 1 1 d . U . . .
H19 H 0.1814 0.6622 0.5607 0.074 Uiso 1 1 calc R . . . .
C20 C 0.2262(6) 0.6504(4) 0.4961(6) 0.044(3) Uani 1 1 d . U . . .
C21 C 0.4227(8) 0.6291(5) 0.6261(7) 0.062(4) Uani 1 1 d . U . . .
C22 C 0.3877(11) 0.6133(8) 0.6692(9) 0.119(8) Uani 1 1 d . U . . .
H22A H 0.3359 0.6205 0.6476 0.178 Uiso 1 1 calc GR . . . .
H22B H 0.4115 0.6249 0.7163 0.178 Uiso 1 1 calc GR . . . .
H22C H 0.3926 0.5839 0.6724 0.178 Uiso 1 1 calc GR . . . .
N1S N 0.1406(14) 0.7323(8) 0.3414(14) 0.161(6) Uani 1 1 d . U . . .
N2S N 0.5987(14) 0.7174(8) 0.4304(13) 0.154(5) Uani 1 1 d . U . . .
C5S C 0.7192(14) 0.7119(9) 0.5507(13) 0.156(5) Uani 1 1 d D U . . .
H5SA H 0.7348 0.7383 0.5726 0.234 Uiso 1 1 calc R . . . .
H5SB H 0.7592 0.6994 0.5437 0.234 Uiso 1 1 calc R . . . .
H5SC H 0.7062 0.6947 0.5809 0.234 Uiso 1 1 calc R . . . .
C4S C 0.6506(15) 0.7171(10) 0.4773(14) 0.155(5) Uani 1 1 d D U . . .
C3S C 0.0149(14) 0.7015(9) 0.3185(15) 0.162(6) Uani 1 1 d D U . . .
H3SA H -0.0089 0.7138 0.3450 0.244 Uiso 1 1 calc GR . . . .
H3SB H 0.0148 0.6722 0.3231 0.244 Uiso 1 1 calc GR . . . .
H3SC H -0.0114 0.7090 0.2691 0.244 Uiso 1 1 calc GR . . . .
C2S C 0.0963(15) 0.7171(10) 0.3481(17) 0.162(6) Uani 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O1 2.349(7) . ?
Dy1 O2 2.337(7) . ?
Dy1 O1A 2.517(8) . ?
Dy1 O1D 2.489(7) . ?
Dy1 O3 2.405(7) . ?
Dy1 O2A 2.436(7) . ?
Dy1 O2B 2.435(7) . ?
Dy1 O6 2.438(7) . ?
Dy1 O8 2.421(7) . ?
Co1 O1 2.032(7) . ?
Co1 O2C 2.008(8) . ?
Co1 O4 2.210(7) . ?
Co1 O5 2.221(7) . ?
Co1 N1 2.145(9) . ?
Co1 N2 2.179(10) . ?
Co2 O1 2.073(7) . ?
Co2 O1B 2.040(8) . ?
Co2 O1C 2.082(7) . ?
Co2 O5 2.122(7) . ?
Co2 O6 2.082(7) . ?
Co2 N5 2.106(10) . ?
Co3 O2 2.047(7) . ?
Co3 O2E 2.009(8) . ?
Co3 O4 2.224(7) . ?
Co3 O5 2.195(7) . ?
Co3 N3 2.187(9) . ?
Co3 N4 2.149(9) . ?
Co4 O2 2.078(7) . ?
Co4 O1E 2.070(9) . ?
Co4 O3 2.061(7) . ?
Co4 O2D 2.035(8) . ?
Co4 O4 2.110(7) . ?
Cl1 C5 1.728(13) . ?
Cl2 C10 1.710(16) . ?
Cl3 C15 1.740(12) . ?
Cl4 C20 1.742(13) . ?
O1A C1A 1.281(14) . ?
O1B C1B 1.242(14) . ?
O1C C1C 1.272(13) . ?
O1D C1D 1.271(13) . ?
O1E C1E 1.294(15) . ?
O3 C1 1.305(12) . ?
O2A C1A 1.298(14) . ?
O2B C1B 1.248(14) . ?
O2C C1C 1.270(13) . ?
O2D C1D 1.234(13) . ?
O2E C1E 1.248(15) . ?
O4 C6 1.315(14) . ?
O3A H3A 0.8400 . ?
O3A C3A 1.404(17) . ?
O3B H3B 0.8400 . ?
O3B C3B 1.371(13) . ?
O3C H3C 0.8400 . ?
O3C C3C 1.372(15) . ?
O3D H3D 0.8400 . ?
O3D C3D 1.343(17) . ?
O3E H3E 0.8400 . ?
O3E C3E 1.455(17) . ?
O5 C11 1.318(12) . ?
O4B H4B 0.8400 . ?
O4B C7B 1.31(3) . ?
O6 C16 1.288(12) . ?
O8 H8A 0.9129 . ?
O8 H8B 0.9121 . ?
N1 C1 1.376(14) . ?
N1 C5 1.354(15) . ?
N2 C6 1.344(15) . ?
N2 C10 1.340(16) . ?
N3 C11 1.341(14) . ?
N3 C15 1.326(15) . ?
N4 C16 1.360(14) . ?
N4 C20 1.337(14) . ?
N5 C21 1.142(16) . ?
C1 C2 1.385(16) . ?
C2 H2 0.9500 . ?
C2 C3 1.373(17) . ?
C1A C2A 1.475(17) . ?
C1B C2B 1.520(12) . ?
C2B C3B 1.3900 . ?
C2B C7B 1.3900 . ?
C3B H3BA 0.9500 . ?
C3B C4B 1.3900 . ?
C4B C5B 1.3900 . ?
C4B C8B 1.565(8) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.3900 . ?
C6B C7B 1.3900 . ?
C6B C12B 1.572(8) . ?
C7B H7B 0.9500 . ?
C1C C2C 1.506(15) . ?
C1D C2D 1.482(16) . ?
C1E C2E 1.475(14) . ?
C2E C3E 1.3900 . ?
C2E C7E 1.3900 . ?
C3E C4E 1.3900 . ?
C4E C5E 1.3900 . ?
C4E C8E 1.592(12) . ?
C5E H5E 0.9500 . ?
C5E C6E 1.3900 . ?
C6E C7E 1.3900 . ?
C6E C12E 1.566(11) . ?
C7E H7E 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.412(18) . ?
C2A C3A 1.409(18) . ?
C2A C7A 1.447(19) . ?
C2C C3C 1.395(17) . ?
C2C C7C 1.350(16) . ?
C2D C3D 1.351(19) . ?
C2D C7D 1.41(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.369(17) . ?
C3A C4A 1.387(19) . ?
C3C C4C 1.452(17) . ?
C3D C4D 1.425(18) . ?
C4A C5A 1.39(2) . ?
C4A C8A 1.56(2) . ?
C4C C5C 1.368(19) . ?
C4C C8C 1.55(2) . ?
C4D C5D 1.27(2) . ?
C4D C8D 1.553(9) . ?
C6 C7 1.351(19) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.38(2) . ?
C5C H5C 0.9500 . ?
C5C C6C 1.373(19) . ?
C5D H5D 0.9500 . ?
C5D C6D 1.39(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.41(2) . ?
C6A C7A 1.40(2) . ?
C6A C12A 1.53(2) . ?
C6C C7C 1.414(17) . ?
C6C C12C 1.518(19) . ?
C6D C7D 1.416(19) . ?
C6D C12D 1.547(9) . ?
C8 H8 0.9500 . ?
C8 C9 1.36(3) . ?
C7A H7A 0.9500 . ?
C7C H7C 0.9500 . ?
C7D H7D 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.35(2) . ?
C8A C9A 1.53(2) . ?
C8A C10A 1.55(2) . ?
C8A C11A 1.56(2) . ?
C8B C9B 1.563(9) . ?
C8B C10B 1.558(9) . ?
C8B C11B 1.560(9) . ?
C8C C9C 1.51(2) . ?
C8C C10C 1.51(3) . ?
C8C C11C 1.48(3) . ?
C8D C9D 1.552(9) . ?
C8D C10D 1.556(9) . ?
C8D C11D 1.560(9) . ?
C8E C9E 1.587(12) . ?
C8E C10E 1.586(12) . ?
C8E C11E 1.587(12) . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
C9C H9CA 0.9800 . ?
C9C H9CB 0.9800 . ?
C9C H9CC 0.9800 . ?
C9D H9DA 0.9800 . ?
C9D H9DB 0.9800 . ?
C9D H9DC 0.9800 . ?
C9E H9EA 0.9800 . ?
C9E H9EB 0.9800 . ?
C9E H9EC 0.9800 . ?
C11 C12 1.419(15) . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C10C H10G 0.9800 . ?
C10C H10H 0.9800 . ?
C10C H10I 0.9800 . ?
C10D H10J 0.9800 . ?
C10D H10K 0.9800 . ?
C10D H10L 0.9800 . ?
C10E H10M 0.9800 . ?
C10E H10N 0.9800 . ?
C10E H10O 0.9800 . ?
C12 H12 0.9500 . ?
C12 C13 1.363(17) . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C11C H11G 0.9800 . ?
C11C H11H 0.9800 . ?
C11C H11I 0.9800 . ?
C11D H11J 0.9800 . ?
C11D H11K 0.9800 . ?
C11D H11L 0.9800 . ?
C11E H11M 0.9800 . ?
C11E H11N 0.9800 . ?
C11E H11O 0.9800 . ?
C13 H13 0.9500 . ?
C13 C14 1.390(18) . ?
C12A C13A 1.62(3) . ?
C12A C14A 1.43(2) . ?
C12A C15A 1.51(3) . ?
C12B C13B 1.555(9) . ?
C12B C14B 1.557(9) . ?
C12B C15B 1.562(9) . ?
C12C C13C 1.67(3) . ?
C12C C14C 1.44(2) . ?
C12C C15C 1.38(3) . ?
C12D C13D 1.540(9) . ?
C12D C14D 1.548(9) . ?
C12D C15D 1.553(9) . ?
C12E C13E 1.580(11) . ?
C12E C14E 1.581(12) . ?
C12E C15E 1.581(12) . ?
C14 H14 0.9500 . ?
C14 C15 1.375(18) . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C13C H13G 0.9800 . ?
C13C H13H 0.9800 . ?
C13C H13I 0.9800 . ?
C13D H13J 0.9800 . ?
C13D H13K 0.9800 . ?
C13D H13L 0.9800 . ?
C13E H13M 0.9800 . ?
C13E H13N 0.9800 . ?
C13E H13O 0.9800 . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C14C H14G 0.9800 . ?
C14C H14H 0.9800 . ?
C14C H14I 0.9800 . ?
C14D H14J 0.9800 . ?
C14D H14K 0.9800 . ?
C14D H14L 0.9800 . ?
C14E H14M 0.9800 . ?
C14E H14N 0.9800 . ?
C14E H14O 0.9800 . ?
C16 C17 1.375(16) . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
C15C H15G 0.9800 . ?
C15C H15H 0.9800 . ?
C15C H15I 0.9800 . ?
C15D H15J 0.9800 . ?
C15D H15K 0.9800 . ?
C15D H15L 0.9800 . ?
C15E H15M 0.9800 . ?
C15E H15N 0.9800 . ?
C15E H15O 0.9800 . ?
C17 H17 0.9500 . ?
C17 C18 1.413(17) . ?
C18 H18 0.9500 . ?
C18 C19 1.41(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.329(18) . ?
C21 C22 1.48(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
N1S C2S 1.10(3) . ?
N2S C4S 1.09(3) . ?
C5S H5SA 0.9800 . ?
C5S H5SB 0.9800 . ?
C5S H5SC 0.9800 . ?
C5S C4S 1.586(10) . ?
C3S H3SA 0.9800 . ?
C3S H3SB 0.9800 . ?
C3S H3SC 0.9800 . ?
C3S C2S 1.583(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Dy1 O1A 129.1(3) . . ?
O1 Dy1 O1D 142.4(2) . . ?
O1 Dy1 O3 70.3(2) . . ?
O1 Dy1 O2A 82.2(2) . . ?
O1 Dy1 O2B 75.2(2) . . ?
O1 Dy1 O6 68.5(2) . . ?
O1 Dy1 O8 140.3(2) . . ?
O2 Dy1 O1 93.1(2) . . ?
O2 Dy1 O1A 136.7(3) . . ?
O2 Dy1 O1D 73.8(3) . . ?
O2 Dy1 O3 69.3(2) . . ?
O2 Dy1 O2A 141.8(2) . . ?
O2 Dy1 O2B 141.6(2) . . ?
O2 Dy1 O6 69.4(2) . . ?
O2 Dy1 O8 81.3(3) . . ?
O1D Dy1 O1A 66.5(3) . . ?
O3 Dy1 O1A 112.1(2) . . ?
O3 Dy1 O1D 72.2(3) . . ?
O3 Dy1 O2A 73.5(2) . . ?
O3 Dy1 O2B 134.9(2) . . ?
O3 Dy1 O6 118.4(3) . . ?
O3 Dy1 O8 139.7(3) . . ?
O2A Dy1 O1A 53.5(3) . . ?
O2A Dy1 O1D 87.0(3) . . ?
O2A Dy1 O6 139.6(2) . . ?
O2B Dy1 O1A 69.8(2) . . ?
O2B Dy1 O1D 135.4(3) . . ?
O2B Dy1 O2A 73.9(3) . . ?
O2B Dy1 O6 72.2(2) . . ?
O6 Dy1 O1A 129.4(2) . . ?
O6 Dy1 O1D 133.0(2) . . ?
O8 Dy1 O1A 71.7(3) . . ?
O8 Dy1 O1D 73.6(3) . . ?
O8 Dy1 O2A 125.0(3) . . ?
O8 Dy1 O2B 85.1(3) . . ?
O8 Dy1 O6 72.8(2) . . ?
O1 Co1 O4 109.1(3) . . ?
O1 Co1 O5 78.7(3) . . ?
O1 Co1 N1 89.9(3) . . ?
O1 Co1 N2 166.3(3) . . ?
O2C Co1 O1 92.8(3) . . ?
O2C Co1 O4 152.9(3) . . ?
O2C Co1 O5 92.1(3) . . ?
O2C Co1 N1 103.9(3) . . ?
O2C Co1 N2 95.1(3) . . ?
O4 Co1 O5 77.3(3) . . ?
N1 Co1 O4 92.2(3) . . ?
N1 Co1 O5 160.8(3) . . ?
N1 Co1 N2 99.0(4) . . ?
N2 Co1 O4 60.5(3) . . ?
N2 Co1 O5 89.9(3) . . ?
O1 Co2 O1C 94.6(3) . . ?
O1 Co2 O5 80.1(3) . . ?
O1 Co2 O6 80.9(3) . . ?
O1 Co2 N5 168.4(3) . . ?
O1B Co2 O1 94.6(3) . . ?
O1B Co2 O1C 90.3(3) . . ?
O1B Co2 O5 174.3(3) . . ?
O1B Co2 O6 93.2(3) . . ?
O1B Co2 N5 94.3(4) . . ?
O1C Co2 O5 92.4(3) . . ?
O1C Co2 N5 92.6(3) . . ?
O6 Co2 O1C 174.5(3) . . ?
O6 Co2 O5 83.8(3) . . ?
O6 Co2 N5 91.3(3) . . ?
N5 Co2 O5 90.6(3) . . ?
O2 Co3 O4 77.9(3) . . ?
O2 Co3 O5 111.4(3) . . ?
O2 Co3 N3 167.8(3) . . ?
O2 Co3 N4 92.1(3) . . ?
O2E Co3 O2 91.2(3) . . ?
O2E Co3 O4 92.6(3) . . ?
O2E Co3 O5 152.4(3) . . ?
O2E Co3 N3 94.1(3) . . ?
O2E Co3 N4 102.0(3) . . ?
O5 Co3 O4 77.5(3) . . ?
N3 Co3 O4 90.9(3) . . ?
N3 Co3 O5 60.8(3) . . ?
N4 Co3 O4 162.5(3) . . ?
N4 Co3 O5 93.1(3) . . ?
N4 Co3 N3 97.5(4) . . ?
O2 Co4 Dy1 40.5(2) . . ?
O2 Co4 O4 79.9(3) . . ?
O1E Co4 Dy1 131.3(3) . . ?
O1E Co4 O2 91.9(3) . . ?
O1E Co4 O4 91.7(3) . . ?
O3 Co4 Dy1 42.34(19) . . ?
O3 Co4 O2 81.3(3) . . ?
O3 Co4 O1E 172.9(3) . . ?
O3 Co4 O4 85.3(3) . . ?
O2D Co4 Dy1 86.6(2) . . ?
O2D Co4 O2 93.9(3) . . ?
O2D Co4 O1E 87.9(4) . . ?
O2D Co4 O3 94.4(3) . . ?
O2D Co4 O4 173.8(3) . . ?
O4 Co4 Dy1 89.0(2) . . ?
Co1 O1 Dy1 121.9(3) . . ?
Co1 O1 Co2 98.8(3) . . ?
Co2 O1 Dy1 105.2(3) . . ?
Co3 O2 Dy1 120.4(3) . . ?
Co3 O2 Co4 99.5(3) . . ?
Co4 O2 Dy1 104.2(3) . . ?
C1A O1A Dy1 91.8(7) . . ?
C1B O1B Co2 124.3(7) . . ?
C1C O1C Co2 126.4(7) . . ?
C1D O1D Dy1 140.8(7) . . ?
C1E O1E Co4 128.3(8) . . ?
Co4 O3 Dy1 102.4(3) . . ?
C1 O3 Dy1 130.3(6) . . ?
C1 O3 Co4 126.4(7) . . ?
C1A O2A Dy1 95.1(7) . . ?
C1B O2B Dy1 140.2(7) . . ?
C1C O2C Co1 132.0(7) . . ?
C1D O2D Co4 126.1(7) . . ?
C1E O2E Co3 131.9(8) . . ?
Co1 O4 Co3 98.7(3) . . ?
Co4 O4 Co1 116.7(3) . . ?
Co4 O4 Co3 93.2(3) . . ?
C6 O4 Co1 93.2(7) . . ?
C6 O4 Co3 119.1(7) . . ?
C6 O4 Co4 132.6(7) . . ?
C3A O3A H3A 109.5 . . ?
C3B O3B H3B 109.5 . . ?
C3C O3C H3C 109.5 . . ?
C3D O3D H3D 109.5 . . ?
C3E O3E H3E 109.5 . . ?
Co2 O5 Co1 91.7(3) . . ?
Co2 O5 Co3 115.4(3) . . ?
Co3 O5 Co1 99.2(3) . . ?
C11 O5 Co1 121.4(6) . . ?
C11 O5 Co2 132.8(6) . . ?
C11 O5 Co3 93.0(6) . . ?
C7B O4B H4B 109.5 . . ?
Co2 O6 Dy1 101.8(2) . . ?
C16 O6 Dy1 133.4(6) . . ?
C16 O6 Co2 124.4(7) . . ?
Dy1 O8 H8A 111.8 . . ?
Dy1 O8 H8B 111.3 . . ?
H8A O8 H8B 102.5 . . ?
C1 N1 Co1 113.4(6) . . ?
C5 N1 Co1 127.4(8) . . ?
C5 N1 C1 117.1(9) . . ?
C6 N2 Co1 93.7(7) . . ?
C10 N2 Co1 146.7(10) . . ?
C10 N2 C6 119.6(12) . . ?
C11 N3 Co3 92.7(6) . . ?
C15 N3 Co3 148.4(8) . . ?
C15 N3 C11 118.9(10) . . ?
C16 N4 Co3 110.4(7) . . ?
C20 N4 Co3 132.1(8) . . ?
C20 N4 C16 117.1(10) . . ?
C21 N5 Co2 161.6(10) . . ?
O3 C1 N1 115.9(9) . . ?
O3 C1 C2 123.0(10) . . ?
N1 C1 C2 121.1(10) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 119.9(11) . . ?
C3 C2 H2 120.0 . . ?
O1A C1A Dy1 61.6(6) . . ?
O1A C1A O2A 119.6(11) . . ?
O1A C1A C2A 121.7(11) . . ?
O2A C1A Dy1 58.0(6) . . ?
O2A C1A C2A 118.6(11) . . ?
C2A C1A Dy1 176.2(9) . . ?
O1B C1B O2B 126.0(10) . . ?
O1B C1B C2B 117.5(10) . . ?
O2B C1B C2B 116.5(10) . . ?
C3B C2B C1B 121.4(7) . . ?
C3B C2B C7B 120.0 . . ?
C7B C2B C1B 118.5(7) . . ?
O3B C3B C2B 120.5(7) . . ?
O3B C3B C4B 119.4(7) . . ?
C2B C3B H3BA 120.0 . . ?
C2B C3B C4B 120.0 . . ?
C4B C3B H3BA 120.0 . . ?
C3B C4B C8B 118.1(7) . . ?
C5B C4B C3B 120.0 . . ?
C5B C4B C8B 121.9(7) . . ?
C4B C5B H5B 120.0 . . ?
C6B C5B C4B 120.0 . . ?
C6B C5B H5B 120.0 . . ?
C5B C6B C7B 120.0 . . ?
C5B C6B C12B 117.7(7) . . ?
C7B C6B C12B 122.2(7) . . ?
O4B C7B C2B 121.8(14) . . ?
O4B C7B C6B 118.2(14) . . ?
C2B C7B H7B 120.0 . . ?
C6B C7B C2B 120.0 . . ?
C6B C7B H7B 120.0 . . ?
O1C C1C C2C 118.6(10) . . ?
O2C C1C O1C 125.1(11) . . ?
O2C C1C C2C 116.3(10) . . ?
O1D C1D C2D 115.6(11) . . ?
O2D C1D O1D 123.8(10) . . ?
O2D C1D C2D 120.6(10) . . ?
O1E C1E C2E 117.7(11) . . ?
O2E C1E O1E 124.5(11) . . ?
O2E C1E C2E 117.4(11) . . ?
C3E C2E C1E 124.4(8) . . ?
C3E C2E C7E 120.0 . . ?
C7E C2E C1E 115.6(8) . . ?
C2E C3E O3E 117.5(10) . . ?
C4E C3E O3E 122.5(10) . . ?
C4E C3E C2E 120.0 . . ?
C3E C4E C5E 120.0 . . ?
C3E C4E C8E 121.0(11) . . ?
C5E C4E C8E 119.0(11) . . ?
C4E C5E H5E 120.0 . . ?
C6E C5E C4E 120.0 . . ?
C6E C5E H5E 120.0 . . ?
C5E C6E C7E 120.0 . . ?
C5E C6E C12E 116.7(10) . . ?
C7E C6E C12E 123.1(10) . . ?
C2E C7E H7E 120.0 . . ?
C6E C7E C2E 120.0 . . ?
C6E C7E H7E 120.0 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.2(12) . . ?
C4 C3 H3 119.9 . . ?
C3A C2A C1A 121.6(12) . . ?
C3A C2A C7A 121.4(12) . . ?
C7A C2A C1A 117.0(12) . . ?
C3C C2C C1C 120.4(10) . . ?
C7C C2C C1C 119.1(11) . . ?
C7C C2C C3C 120.5(10) . . ?
C3D C2D C1D 124.7(13) . . ?
C3D C2D C7D 119.5(13) . . ?
C7D C2D C1D 115.9(13) . . ?
C3 C4 H4 121.9 . . ?
C5 C4 C3 116.3(11) . . ?
C5 C4 H4 121.9 . . ?
O3A C3A C2A 119.4(12) . . ?
C4A C3A O3A 120.0(13) . . ?
C4A C3A C2A 120.5(13) . . ?
O3C C3C C2C 121.9(11) . . ?
O3C C3C C4C 117.4(11) . . ?
C2C C3C C4C 120.8(11) . . ?
O3D C3D C2D 120.5(11) . . ?
O3D C3D C4D 119.6(13) . . ?
C2D C3D C4D 119.9(14) . . ?
N1 C5 Cl1 116.4(9) . . ?
N1 C5 C4 125.3(11) . . ?
C4 C5 Cl1 118.0(9) . . ?
C3A C4A C8A 119.0(14) . . ?
C5A C4A C3A 117.2(13) . . ?
C5A C4A C8A 123.5(13) . . ?
C3C C4C C8C 121.3(12) . . ?
C5C C4C C3C 114.6(12) . . ?
C5C C4C C8C 124.0(12) . . ?
C3D C4D C8D 119.9(13) . . ?
C5D C4D C3D 119.8(14) . . ?
C5D C4D C8D 120.3(14) . . ?
O4 C6 N2 112.5(10) . . ?
O4 C6 C7 126.5(12) . . ?
N2 C6 C7 121.1(13) . . ?
C4A C5A H5A 117.9 . . ?
C6A C5A C4A 124.3(14) . . ?
C6A C5A H5A 117.9 . . ?
C4C C5C H5C 117.0 . . ?
C4C C5C C6C 126.0(11) . . ?
C6C C5C H5C 117.0 . . ?
C4D C5D H5D 117.7 . . ?
C4D C5D C6D 124.6(14) . . ?
C6D C5D H5D 117.7 . . ?
C6 C7 H7 120.8 . . ?
C6 C7 C8 118.5(16) . . ?
C8 C7 H7 120.8 . . ?
C5A C6A C7A 120.4(15) . . ?
C5A C6A C12A 119.3(15) . . ?
C7A C6A C12A 120.3(15) . . ?
C5C C6C C7C 117.0(12) . . ?
C5C C6C C12C 122.4(12) . . ?
C7C C6C C12C 120.6(12) . . ?
C5D C6D C7D 116.8(13) . . ?
C5D C6D C12D 120.8(14) . . ?
C7D C6D C12D 122.4(15) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.8(17) . . ?
C9 C8 H8 120.1 . . ?
C2A C7A H7A 121.9 . . ?
C6A C7A C2A 116.1(13) . . ?
C6A C7A H7A 121.9 . . ?
C2C C7C C6C 121.1(12) . . ?
C2C C7C H7C 119.5 . . ?
C6C C7C H7C 119.5 . . ?
C2D C7D C6D 119.4(15) . . ?
C2D C7D H7D 120.3 . . ?
C6D C7D H7D 120.3 . . ?
C8 C9 H9 120.8 . . ?
C10 C9 C8 118.5(17) . . ?
C10 C9 H9 120.8 . . ?
C9A C8A C4A 113.3(13) . . ?
C9A C8A C10A 106.9(16) . . ?
C9A C8A C11A 108.0(16) . . ?
C10A C8A C4A 109.9(14) . . ?
C10A C8A C11A 108.9(15) . . ?
C11A C8A C4A 109.6(15) . . ?
C9B C8B C4B 109.6(10) . . ?
C10B C8B C4B 111.2(9) . . ?
C10B C8B C9B 108.8(8) . . ?
C10B C8B C11B 109.3(8) . . ?
C11B C8B C4B 109.1(10) . . ?
C11B C8B C9B 108.8(7) . . ?
C9C C8C C4C 110.3(13) . . ?
C9C C8C C10C 106.2(16) . . ?
C10C C8C C4C 106.9(17) . . ?
C11C C8C C4C 109.6(15) . . ?
C11C C8C C9C 109.9(18) . . ?
C11C C8C C10C 113.9(19) . . ?
C4D C8D C10D 111.8(12) . . ?
C4D C8D C11D 108.2(12) . . ?
C9D C8D C4D 108.5(12) . . ?
C9D C8D C10D 110.2(8) . . ?
C9D C8D C11D 108.7(8) . . ?
C10D C8D C11D 109.2(8) . . ?
C9E C8E C4E 111(2) . . ?
C9E C8E C11E 109.7(9) . . ?
C10E C8E C4E 105.0(15) . . ?
C10E C8E C9E 110.6(9) . . ?
C10E C8E C11E 109.8(9) . . ?
C11E C8E C4E 110.5(18) . . ?
N2 C10 Cl2 117.8(11) . . ?
N2 C10 C9 122.4(15) . . ?
C9 C10 Cl2 119.8(12) . . ?
C8A C9A H9AA 109.5 . . ?
C8A C9A H9AB 109.5 . . ?
C8A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C8B C9B H9BA 109.5 . . ?
C8B C9B H9BB 109.5 . . ?
C8B C9B H9BC 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
C8C C9C H9CA 109.5 . . ?
C8C C9C H9CB 109.5 . . ?
C8C C9C H9CC 109.5 . . ?
H9CA C9C H9CB 109.5 . . ?
H9CA C9C H9CC 109.5 . . ?
H9CB C9C H9CC 109.5 . . ?
C8D C9D H9DA 109.5 . . ?
C8D C9D H9DB 109.5 . . ?
C8D C9D H9DC 109.5 . . ?
H9DA C9D H9DB 109.5 . . ?
H9DA C9D H9DC 109.5 . . ?
H9DB C9D H9DC 109.5 . . ?
C8E C9E H9EA 109.5 . . ?
C8E C9E H9EB 109.5 . . ?
C8E C9E H9EC 109.5 . . ?
H9EA C9E H9EB 109.5 . . ?
H9EA C9E H9EC 109.5 . . ?
H9EB C9E H9EC 109.5 . . ?
O5 C11 N3 113.1(9) . . ?
O5 C11 C12 125.4(10) . . ?
N3 C11 C12 121.4(10) . . ?
C8A C10A H10A 109.5 . . ?
C8A C10A H10B 109.5 . . ?
C8A C10A H10C 109.5 . . ?
H10A C10A H10B 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C8B C10B H10D 109.5 . . ?
C8B C10B H10E 109.5 . . ?
C8B C10B H10F 109.5 . . ?
H10D C10B H10E 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C8C C10C H10G 109.5 . . ?
C8C C10C H10H 109.5 . . ?
C8C C10C H10I 109.5 . . ?
H10G C10C H10H 109.5 . . ?
H10G C10C H10I 109.5 . . ?
H10H C10C H10I 109.5 . . ?
C8D C10D H10J 109.5 . . ?
C8D C10D H10K 109.5 . . ?
C8D C10D H10L 109.5 . . ?
H10J C10D H10K 109.5 . . ?
H10J C10D H10L 109.5 . . ?
H10K C10D H10L 109.5 . . ?
C8E C10E H10M 109.5 . . ?
C8E C10E H10N 109.5 . . ?
C8E C10E H10O 109.5 . . ?
H10M C10E H10N 109.5 . . ?
H10M C10E H10O 109.5 . . ?
H10N C10E H10O 109.5 . . ?
C11 C12 H12 121.1 . . ?
C13 C12 C11 117.7(11) . . ?
C13 C12 H12 121.1 . . ?
C8A C11A H11A 109.5 . . ?
C8A C11A H11B 109.5 . . ?
C8A C11A H11C 109.5 . . ?
H11A C11A H11B 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C8B C11B H11D 109.5 . . ?
C8B C11B H11E 109.5 . . ?
C8B C11B H11F 109.5 . . ?
H11D C11B H11E 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C8C C11C H11G 109.5 . . ?
C8C C11C H11H 109.5 . . ?
C8C C11C H11I 109.5 . . ?
H11G C11C H11H 109.5 . . ?
H11G C11C H11I 109.5 . . ?
H11H C11C H11I 109.5 . . ?
C8D C11D H11J 109.5 . . ?
C8D C11D H11K 109.5 . . ?
C8D C11D H11L 109.5 . . ?
H11J C11D H11K 109.5 . . ?
H11J C11D H11L 109.5 . . ?
H11K C11D H11L 109.5 . . ?
C8E C11E H11M 109.5 . . ?
C8E C11E H11N 109.5 . . ?
C8E C11E H11O 109.5 . . ?
H11M C11E H11N 109.5 . . ?
H11M C11E H11O 109.5 . . ?
H11N C11E H11O 109.5 . . ?
C12 C13 H13 119.5 . . ?
C12 C13 C14 120.9(12) . . ?
C14 C13 H13 119.5 . . ?
C6A C12A C13A 107.4(16) . . ?
C14A C12A C6A 112.0(15) . . ?
C14A C12A C13A 101.7(18) . . ?
C14A C12A C15A 114.6(18) . . ?
C15A C12A C6A 112.5(14) . . ?
C15A C12A C13A 107.7(17) . . ?
C13B C12B C6B 112.9(11) . . ?
C13B C12B C14B 109.4(8) . . ?
C13B C12B C15B 108.7(8) . . ?
C14B C12B C6B 110.2(14) . . ?
C14B C12B C15B 109.0(8) . . ?
C15B C12B C6B 106.5(12) . . ?
C6C C12C C13C 105.2(15) . . ?
C14C C12C C6C 117.2(15) . . ?
C14C C12C C13C 98.9(19) . . ?
C15C C12C C6C 114.3(16) . . ?
C15C C12C C13C 102(2) . . ?
C15C C12C C14C 116(2) . . ?
C6D C12D C14D 108.9(13) . . ?
C6D C12D C15D 108.2(13) . . ?
C13D C12D C6D 109.1(14) . . ?
C13D C12D C14D 110.7(8) . . ?
C13D C12D C15D 110.4(8) . . ?
C14D C12D C15D 109.5(8) . . ?
C6E C12E C13E 116.0(12) . . ?
C6E C12E C14E 106.4(15) . . ?
C6E C12E C15E 103.2(18) . . ?
C13E C12E C14E 110.4(8) . . ?
C13E C12E C15E 110.3(9) . . ?
C14E C12E C15E 110.2(9) . . ?
C13 C14 H14 121.4 . . ?
C15 C14 C13 117.3(12) . . ?
C15 C14 H14 121.4 . . ?
C12A C13A H13A 109.5 . . ?
C12A C13A H13B 109.5 . . ?
C12A C13A H13C 109.5 . . ?
H13A C13A H13B 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C12B C13B H13D 109.5 . . ?
C12B C13B H13E 109.5 . . ?
C12B C13B H13F 109.5 . . ?
H13D C13B H13E 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C12C C13C H13G 109.5 . . ?
C12C C13C H13H 109.5 . . ?
C12C C13C H13I 109.5 . . ?
H13G C13C H13H 109.5 . . ?
H13G C13C H13I 109.5 . . ?
H13H C13C H13I 109.5 . . ?
C12D C13D H13J 109.5 . . ?
C12D C13D H13K 109.5 . . ?
C12D C13D H13L 109.5 . . ?
H13J C13D H13K 109.5 . . ?
H13J C13D H13L 109.5 . . ?
H13K C13D H13L 109.5 . . ?
C12E C13E H13M 109.5 . . ?
C12E C13E H13N 109.5 . . ?
C12E C13E H13O 109.5 . . ?
H13M C13E H13N 109.5 . . ?
H13M C13E H13O 109.5 . . ?
H13N C13E H13O 109.5 . . ?
N3 C15 Cl3 115.9(9) . . ?
N3 C15 C14 123.8(11) . . ?
C14 C15 Cl3 120.4(10) . . ?
C12A C14A H14A 109.5 . . ?
C12A C14A H14B 109.5 . . ?
C12A C14A H14C 109.5 . . ?
H14A C14A H14B 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C12B C14B H14D 109.5 . . ?
C12B C14B H14E 109.5 . . ?
C12B C14B H14F 109.5 . . ?
H14D C14B H14E 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C12C C14C H14G 109.5 . . ?
C12C C14C H14H 109.5 . . ?
C12C C14C H14I 109.5 . . ?
H14G C14C H14H 109.5 . . ?
H14G C14C H14I 109.5 . . ?
H14H C14C H14I 109.5 . . ?
C12D C14D H14J 109.5 . . ?
C12D C14D H14K 109.5 . . ?
C12D C14D H14L 109.5 . . ?
H14J C14D H14K 109.5 . . ?
H14J C14D H14L 109.5 . . ?
H14K C14D H14L 109.5 . . ?
C12E C14E H14M 109.5 . . ?
C12E C14E H14N 109.5 . . ?
C12E C14E H14O 109.5 . . ?
H14M C14E H14N 109.5 . . ?
H14M C14E H14O 109.5 . . ?
H14N C14E H14O 109.5 . . ?
O6 C16 N4 116.8(10) . . ?
O6 C16 C17 121.5(11) . . ?
N4 C16 C17 121.7(10) . . ?
C12A C15A H15A 109.5 . . ?
C12A C15A H15B 109.5 . . ?
C12A C15A H15C 109.5 . . ?
H15A C15A H15B 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C12B C15B H15D 109.5 . . ?
C12B C15B H15E 109.5 . . ?
C12B C15B H15F 109.5 . . ?
H15D C15B H15E 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C12C C15C H15G 109.5 . . ?
C12C C15C H15H 109.5 . . ?
C12C C15C H15I 109.5 . . ?
H15G C15C H15H 109.5 . . ?
H15G C15C H15I 109.5 . . ?
H15H C15C H15I 109.5 . . ?
C12D C15D H15J 109.5 . . ?
C12D C15D H15K 109.5 . . ?
C12D C15D H15L 109.5 . . ?
H15J C15D H15K 109.5 . . ?
H15J C15D H15L 109.5 . . ?
H15K C15D H15L 109.5 . . ?
C12E C15E H15M 109.5 . . ?
C12E C15E H15N 109.5 . . ?
C12E C15E H15O 109.5 . . ?
H15M C15E H15N 109.5 . . ?
H15M C15E H15O 109.5 . . ?
H15N C15E H15O 109.5 . . ?
C16 C17 H17 120.3 . . ?
C16 C17 C18 119.4(13) . . ?
C18 C17 H17 120.3 . . ?
C17 C18 H18 121.2 . . ?
C19 C18 C17 117.7(13) . . ?
C19 C18 H18 121.2 . . ?
C18 C19 H19 121.0 . . ?
C20 C19 C18 117.9(12) . . ?
C20 C19 H19 121.0 . . ?
N4 C20 Cl4 116.0(9) . . ?
C19 C20 Cl4 117.8(10) . . ?
C19 C20 N4 126.1(12) . . ?
N5 C21 C22 177.8(19) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
H5SA C5S H5SB 109.5 . . ?
H5SA C5S H5SC 109.5 . . ?
H5SB C5S H5SC 109.5 . . ?
C4S C5S H5SA 109.5 . . ?
C4S C5S H5SB 109.5 . . ?
C4S C5S H5SC 109.5 . . ?
N2S C4S C5S 170(4) . . ?
H3SA C3S H3SB 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?
C2S C3S H3SA 109.5 . . ?
C2S C3S H3SB 109.5 . . ?
C2S C3S H3SC 109.5 . . ?
N1S C2S C3S 152(4) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3A H3A O2A 0.84 1.76 2.515(13) 148.1 .
O3B H3B O2B 0.84 1.78 2.508(13) 144.4 .
O3D H3D O1D 0.84 1.83 2.545(12) 141.5 .
O4B H4B O1B 0.84 1.70 2.46(3) 149.0 .

_smtbx_masks_special_details     
;
 solvent mask was calculated and 934 electrons were
found in a volume of 2818 A^3 in 2 voids per unit cell.
This is consistent with the presence of 16 H2O and
4 MeOH per Formula Unit which account for 928 electrons
per unit cell.

;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 39.6 2.2 ?
2 0.000 0.000 0.500 1409.3 467.3 '32 H2O, 8 MeOH'
3 0.000 0.500 0.000 1409.3 467.3 '32 H2O, 8 MeOH'
4 0.000 0.500 0.500 39.6 2.2 ?
5 0.420 0.055 0.856 28.7 0.0 ?
6 0.420 0.445 0.356 28.7 0.0 ?
7 0.580 0.555 0.644 28.7 0.0 ?
8 0.580 0.945 0.144 28.7 0.0 ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_928lr088_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1878755'
loop_
_audit_author_name
_audit_author_address
'E. Carolina Sanudo'
;Universitat de Barcelona
Spain
;
_audit_update_record             
;
2019-07-16 deposited with the CCDC.	2019-07-19 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_928lr088_0m_a       
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: This is correct, the large spaces between the molecular units and the free rotating tert-butyl groups of the SALO ligands cause the crystal to be very weakly diffracting. Visual inspection of the  diffraction pattern showed a sharp decline in observed spots at resolutions greater than 1 A. Several crystals were measured and the best dataset is reported.
;
_vrf_PLAT220_928lr088_0m_a       
;
PROBLEM: Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range        7.0 Ratio
RESPONSE: The SALO ligands contain tert-butyl groups that are rotating and cause this.
;
_vrf_PLAT234_928lr088_0m_a       
;
PROBLEM: Large Hirshfeld Difference C8B      --C10B     .       0.26 Ang.
RESPONSE: C10B is a methyl part of  tert-butyl groups in SALO ligand that are rotating and cause this.
;
_vrf_PLAT242_928lr088_0m_a       
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of       C12B Check
RESPONSE: C12B is the quaternary carbon of a tert-butyl groups in SALO ligand that are rotating and cause this.
;
_vrf_PLAT342_928lr088_0m_a       
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02505 Ang.
RESPONSE: The SALO ligand contain tert-butyl groups  that are rotating and cause this.
;
# Added during the CSD deposition process: Tuesday 16 July 2019 11:40 AM
# end Validation Reply Form

_audit_creation_date             2019-07-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C99 H125 Cl4 Co4 Gd N6 O22, [+ solvent]'
_chemical_formula_sum            'C99 H125 Cl4 Co4 Gd N6 O22, [+ solvent]'
_chemical_formula_weight         2285.93
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   20.3401(13)
_cell_length_b                   33.317(2)
_cell_length_c                   21.0558(13)
_cell_angle_alpha                90
_cell_angle_beta                 115.756(3)
_cell_angle_gamma                90
_cell_volume                     12851.3(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9875
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.58
_cell_measurement_theta_min      2.23
_shelx_estimated_absorpt_T_max   0.846
_shelx_estimated_absorpt_T_min   0.802
_exptl_absorpt_coefficient_mu    1.157
_exptl_absorpt_correction_T_max  0.7445
_exptl_absorpt_correction_T_min  0.5727
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.1685 before and 0.0616 after correction.
The Ratio of minimum to maximum transmission is 0.7692.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             4836
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_av_unetI/netI     0.0514
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            49582
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        20.623
_diffrn_reflns_theta_max         20.623
_diffrn_reflns_theta_min         1.112
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10361
_reflns_number_total             12985
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_refine_diff_density_max         1.809
_refine_diff_density_min         -0.880
_refine_diff_density_rms         0.154
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1357
_refine_ls_number_reflns         12985
_refine_ls_number_restraints     1295
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0782
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1355P)²+125.0294P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2222
_refine_ls_wR_factor_ref         0.2497
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Shared sites
{O1A, O4A}
3. Restrained distances
 C19A-C23A = C21A-C27A
 1.51225 with sigma of 0.02
 C23A-C24A = C23A-C25A = C23A-C26A
 1.51225 with sigma of 0.05
 C24A-C25A = C24A-C26A = C25A-C26A
 2.48009 with sigma of 0.05
 C27A-C28A = C27A-C29A = C27A-C30A
 1.51225 with sigma of 0.05
 C28A-C29A = C29A-C30A = C28A-C30A
 2.48009 with sigma of 0.05
 C6C-C12C = C12C-C13C = C12C-C14C = C12C-C15C
 1.51225 with sigma of 0.05
 C13C-C14C = C14C-C15C = C13C-C15C
 2.48009 with sigma of 0.02
 C6C-C13C = C6C-C14C = C6C-C15C
 2.48009 with sigma of 0.02
 C8E-C9E = C8E-C10E = C8E-C11E = C8E-C4E
 1.51225 with sigma of 0.05
 C12E-C6E = C12E-C13E = C12E-C14E = C12E-C15E
 1.51225 with sigma of 0.05
 C9E-C10E = C10E-C11E = C9E-C11E
 2.48009 with sigma of 0.05
 C13E-C14E = C13E-C15E = C14E-C15E
 2.48009 with sigma of 0.05
 C8A-C9A = C8A-C10A = C8A-C11A = C8A-C4A
 1.51225 with sigma of 0.05
 C12A-C6A = C12A-C13A = C12A-C14A = C12A-C15A
 1.51225 with sigma of 0.05
 C9A-C10A = C10A-C11A = C9A-C11A
 2.48009 with sigma of 0.05
 C13A-C14A = C13A-C15A = C14A-C15A
 2.48009 with sigma of 0.05
 C12B-C6B = C12B-C13B = C12B-C14B = C12B-C15B
 1.51225 with sigma of 0.05
 C13B-C14B = C13B-C15B = C14B-C15B
 2.48009 with sigma of 0.05
 O4E-C7E
 1.43 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
O1A \\sim O2A \\sim O3A \\sim C1A \\sim C2A \\sim C3A \\sim C4A \\sim C5A \\sim
C6A \\sim C7A \\sim C8A \\sim C9A \\sim C10A \\sim C11A \\sim C12A \\sim C13A
\\sim C14A \\sim C15A \\sim O4A \\sim O5A \\sim O6A \\sim C16A \\sim C17A \\sim
C18A \\sim C19A \\sim C20A \\sim C21A \\sim C22A \\sim C23A \\sim C24A \\sim
C25A \\sim C26A \\sim C27A \\sim C28A \\sim C29A \\sim C30A: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C13C \\sim C12C \\sim C15C \\sim C14C: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim
Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C8)
\\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C11) \\sim Ueq,
Uanis(C12) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C15)
\\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq,
Uanis(C19) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C22)
\\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C1A) \\sim Ueq,
Uanis(C2A) \\sim Ueq, Uanis(C3A) \\sim Ueq, Uanis(C4A) \\sim Ueq, Uanis(C5A)
\\sim Ueq, Uanis(C6A) \\sim Ueq, Uanis(C7A) \\sim Ueq, Uanis(C8A) \\sim Ueq,
Uanis(C9A) \\sim Ueq, Uanis(C10A) \\sim Ueq, Uanis(C11A) \\sim Ueq, Uanis(C12A)
\\sim Ueq, Uanis(C13A) \\sim Ueq, Uanis(C14A) \\sim Ueq, Uanis(C15A) \\sim Ueq,
Uanis(C16A) \\sim Ueq, Uanis(C17A) \\sim Ueq, Uanis(C18A) \\sim Ueq,
Uanis(C19A) \\sim Ueq, Uanis(C20A) \\sim Ueq, Uanis(C21A) \\sim Ueq,
Uanis(C22A) \\sim Ueq, Uanis(C23A) \\sim Ueq, Uanis(C24A) \\sim Ueq,
Uanis(C25A) \\sim Ueq, Uanis(C26A) \\sim Ueq, Uanis(C27A) \\sim Ueq,
Uanis(C28A) \\sim Ueq, Uanis(C29A) \\sim Ueq, Uanis(C30A) \\sim Ueq, Uanis(C1B)
\\sim Ueq, Uanis(C2B) \\sim Ueq, Uanis(C3B) \\sim Ueq, Uanis(C4B) \\sim Ueq,
Uanis(C5B) \\sim Ueq, Uanis(C6B) \\sim Ueq, Uanis(C7B) \\sim Ueq, Uanis(C8B)
\\sim Ueq, Uanis(C9B) \\sim Ueq, Uanis(C10B) \\sim Ueq, Uanis(C11B) \\sim Ueq,
Uanis(C12B) \\sim Ueq, Uanis(C11E) \\sim Ueq, Uanis(C13B) \\sim Ueq,
Uanis(C12E) \\sim Ueq, Uanis(C14B) \\sim Ueq, Uanis(C13E) \\sim Ueq,
Uanis(C15B) \\sim Ueq, Uanis(C1C) \\sim Ueq, Uanis(C2C) \\sim Ueq, Uanis(C3C)
\\sim Ueq, Uanis(C4C) \\sim Ueq, Uanis(C5C) \\sim Ueq, Uanis(C6C) \\sim Ueq,
Uanis(C7C) \\sim Ueq, Uanis(C8C) \\sim Ueq, Uanis(C9C) \\sim Ueq, Uanis(C10C)
\\sim Ueq, Uanis(C11C) \\sim Ueq, Uanis(C12C) \\sim Ueq, Uanis(C15C) \\sim Ueq,
Uanis(C13C) \\sim Ueq, Uanis(C14C) \\sim Ueq, Uanis(C1D) \\sim Ueq, Uanis(C2D)
\\sim Ueq, Uanis(C3D) \\sim Ueq, Uanis(C4D) \\sim Ueq, Uanis(C5D) \\sim Ueq,
Uanis(C6D) \\sim Ueq, Uanis(C7D) \\sim Ueq, Uanis(C8D) \\sim Ueq, Uanis(C9D)
\\sim Ueq, Uanis(C10D) \\sim Ueq, Uanis(C153) \\sim Ueq, Uanis(C12D) \\sim Ueq,
Uanis(C13D) \\sim Ueq, Uanis(C14D) \\sim Ueq, Uanis(C15D) \\sim Ueq, Uanis(C1E)
\\sim Ueq, Uanis(C2E) \\sim Ueq, Uanis(C3E) \\sim Ueq, Uanis(C4E) \\sim Ueq,
Uanis(C5E) \\sim Ueq, Uanis(C6E) \\sim Ueq, Uanis(C7E) \\sim Ueq, Uanis(C8E)
\\sim Ueq, Uanis(C9E) \\sim Ueq, Uanis(C10E) \\sim Ueq, Uanis(C14E) \\sim Ueq,
Uanis(C15E) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(O1A) \\sim Ueq, Uanis(O2A) \\sim Ueq, Uanis(O3A) \\sim Ueq, Uanis(C1A)
\\sim Ueq, Uanis(C2A) \\sim Ueq, Uanis(C3A) \\sim Ueq, Uanis(C4A) \\sim Ueq,
Uanis(C5A) \\sim Ueq, Uanis(C6A) \\sim Ueq, Uanis(C7A) \\sim Ueq, Uanis(C8A)
\\sim Ueq, Uanis(C9A) \\sim Ueq, Uanis(C10A) \\sim Ueq, Uanis(C11A) \\sim Ueq,
Uanis(C12A) \\sim Ueq, Uanis(C13A) \\sim Ueq, Uanis(C14A) \\sim Ueq,
Uanis(C15A) \\sim Ueq, Uanis(O4A) \\sim Ueq, Uanis(O5A) \\sim Ueq, Uanis(O6A)
\\sim Ueq, Uanis(C16A) \\sim Ueq, Uanis(C17A) \\sim Ueq, Uanis(C18A) \\sim Ueq,
Uanis(C19A) \\sim Ueq, Uanis(C20A) \\sim Ueq, Uanis(C21A) \\sim Ueq,
Uanis(C22A) \\sim Ueq, Uanis(C23A) \\sim Ueq, Uanis(C24A) \\sim Ueq,
Uanis(C25A) \\sim Ueq, Uanis(C26A) \\sim Ueq, Uanis(C27A) \\sim Ueq,
Uanis(C28A) \\sim Ueq, Uanis(C29A) \\sim Ueq, Uanis(C30A) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.01
Uanis(C12C) \\sim Ueq, Uanis(C14C) \\sim Ueq, Uanis(C13C) \\sim Ueq,
Uanis(C15C) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.2
Uanis(C23) \\sim Ueq, Uanis(C24) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.2
Uanis(O3C) \\sim Ueq, Uanis(O4C) \\sim Ueq, Uanis(O3E) \\sim Ueq, Uanis(O4E)
\\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C14C) \\sim Ueq, Uanis(C13C) \\sim Ueq, Uanis(C12C) \\sim Ueq,
Uanis(C15C) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.2
Uanis(O1A) = Uanis(O4A)
5. Others
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=FVAR(1)
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1.64*
 FVAR(2)
 Fixed Sof: O3C(0.6) H3C(0.6) O4C(0.4) H4C(0.4) O3E(0.7) H3E(0.7) O4E(0.3)
 H4E(0.3) O1A(0.5) O2A(0.5) O3A(0.5) H3A(0.5) C1A(0.5) C2A(0.5) C3A(0.5)
 C4A(0.5) C5A(0.5) H5A(0.5) C6A(0.5) C7A(0.5) H7AA(0.5) C8A(0.5) C9A(0.5)
 H9AA(0.5) H9AB(0.5) H9AC(0.5) C10A(0.5) H10A(0.5) H10B(0.5) H10C(0.5)
 C11A(0.5) H11A(0.5) H11B(0.5) H11C(0.5) C12A(0.5) C13A(0.5) H13A(0.5)
 H13B(0.5) H13C(0.5) C14A(0.5) H14A(0.5) H14B(0.5) H14C(0.5) C15A(0.5)
 H15A(0.5) H15B(0.5) H15C(0.5) O4A(0.5) O5A(0.5) O6A(0.5) H6A(0.5) C16A(0.5)
 C17A(0.5) C18A(0.5) C19A(0.5) C20A(0.5) H20A(0.5) C21A(0.5) C22A(0.5)
 H22D(0.5) C23A(0.5) C24A(0.5) H24D(0.5) H24E(0.5) H24F(0.5) C25A(0.5)
 H25A(0.5) H25B(0.5) H25C(0.5) C26A(0.5) H26A(0.5) H26B(0.5) H26C(0.5)
 C27A(0.5) C28A(0.5) H28A(0.5) H28B(0.5) H28C(0.5) C29A(0.5) H29A(0.5)
 H29B(0.5) H29C(0.5) C30A(0.5) H30A(0.5) H30B(0.5) H30C(0.5) H3CA(0.4) H7C(0.6)
 H3EA(0.3) H7E(0.7)
6.a Rotating group:
 O7(H7A,H7B)
6.b Me refined with riding coordinates:
 C11A(H11A,H11B,H11C), C13C(H13J,H13K,H13L)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C13(H13), C14(H14), C15(H15),
 C18(H18), C19(H19), C20(H20), C5A(H5A), C7A(H7AA), C20A(H20A), C22A(H22D),
 C5B(H5B), C7B(H7BA), C3C(H3CA), C5C(H5C), C7C(H7C), C5D(H5D), C7D(H7D),
 C3E(H3EA), C5E(H5E), C7E(H7E)
6.d Fitted hexagon refined as free rotating group:
 C2A(C3A,C4A,C5A,C6A,C7A), C17A(C18A,C19A,C20A,C21A,C22A), C2B(C3B,C4B,C5B,C6B,
 C7B), C2E(C3E,C4E,C5E,C6E,C7E)
6.e Tetrahedral OH refined with riding coordinates:
 O4E(H4E), O3A(H3A), O6A(H6A)
6.f Idealised Me refined with riding coordinates:
 C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C9A(H9AA,H9AB,H9AC), C10A(H10A,H10B,
 H10C), C13A(H13A,H13B,H13C), C14A(H14A,H14B,H14C), C15A(H15A,H15B,H15C),
 C24A(H24D,H24E,H24F), C25A(H25A,H25B,H25C), C26A(H26A,H26B,H26C), C28A(H28A,
 H28B,H28C), C29A(H29A,H29B,H29C), C30A(H30A,H30B,H30C), C9B(H9BA,H9BB,H9BC),
 C10B(H10D,H10E,H10F), C11B(H11D,H11E,H11F), C11E(H11G,H11H,H11I), C13B(H13D,
 H13E,H13F), C14B(H14D,H14E,H14F), C13E(H13G,H13H,H13I), C15B(H15D,H15E,H15F),
 C9C(H9CA,H9CB,H9CC), C10C(H10G,H10H,H10I), C11C(H11J,H11K,H11L), C15C(H15G,
 H15H,H15I), C14C(H14G,H14H,H14I), C9D(H9DA,H9DB,H9DC), C10D(H10J,H10K,H10L),
 C153(H15J,H15K,H15L), C13D(H13M,H13N,H13O), C14D(H14J,H14K,H14L), C15D(H15M,
 H15N,H15O), C9E(H9EA,H9EB,H9EC), C10E(H10M,H10N,H10O), C14E(H14M,H14N,H14O),
 C15E(H15P,H15Q,H15R)
6.g Idealised tetrahedral OH refined as rotating group:
 O3B(H3B), O3C(H3C), O4C(H4C), O3D(H3D), O3E(H3E)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.45886(8) 0.66677(4) 0.50495(7) 0.0384(4) Uani 1 1 d . . . . .
Co2 Co 0.43510(8) 0.63714(4) 0.35630(8) 0.0378(4) Uani 1 1 d . . . . .
Co3 Co 0.27708(8) 0.63746(4) 0.37177(8) 0.0388(4) Uani 1 1 d . . . . .
Co4 Co 0.25839(8) 0.68088(5) 0.23252(8) 0.0428(5) Uani 1 1 d . . . . .
Gd1 Gd 0.36242(3) 0.74073(2) 0.37849(3) 0.0383(3) Uani 1 1 d . . . . .
O1 O 0.4536(4) 0.6895(2) 0.4116(4) 0.0376(18) Uani 1 1 d . . . . .
O2 O 0.2645(4) 0.6942(2) 0.3314(4) 0.0377(18) Uani 1 1 d . . . . .
O3 O 0.3595(4) 0.7086(2) 0.2742(4) 0.0406(19) Uani 1 1 d . . . . .
O4 O 0.3159(4) 0.6299(2) 0.2884(4) 0.0431(19) Uani 1 1 d . . . . .
O5 O 0.3609(4) 0.6975(2) 0.4722(4) 0.0417(19) Uani 1 1 d . . . . .
O6 O 0.3943(4) 0.6220(2) 0.4355(4) 0.0403(19) Uani 1 1 d . . . . .
O7 O 0.2778(5) 0.7722(2) 0.4180(5) 0.057(2) Uani 1 1 d . . . . .
H7A H 0.2795 0.7995 0.4151 0.086 Uiso 1 1 d GR . . . .
H7B H 0.2918 0.7686 0.4652 0.086 Uiso 1 1 d GR . . . .
O1B O 0.2011(4) 0.7314(3) 0.1864(4) 0.052(2) Uani 1 1 d . . . . .
O2B O 0.2635(5) 0.7739(2) 0.2726(5) 0.049(2) Uani 1 1 d . . . . .
O3B O 0.2350(6) 0.8488(3) 0.2523(6) 0.077(3) Uani 1 1 d . . . . .
H3B H 0.2680 0.8320 0.2582 0.115 Uiso 1 1 calc GR . . . .
O1C O 0.4601(5) 0.7629(2) 0.4896(5) 0.051(2) Uani 1 1 d . . . . .
O2C O 0.5190(4) 0.7134(3) 0.5639(4) 0.047(2) Uani 1 1 d . . . . .
O3C O 0.5109(9) 0.8333(4) 0.5118(8) 0.070(5) Uani 0.6 1 d . U P A 1
H3C H 0.4740 0.8193 0.5047 0.105 Uiso 0.6 1 calc GR . P A 1
O4C O 0.6384(18) 0.7293(12) 0.6718(19) 0.139(13) Uani 0.4 1 d . U P B 2
H4C H 0.6388 0.7120 0.6429 0.208 Uiso 0.4 1 calc GR . P B 2
O1D O 0.5364(4) 0.6162(2) 0.4196(4) 0.050(2) Uani 1 1 d . . . . .
O2D O 0.5555(4) 0.6346(2) 0.5285(4) 0.0424(19) Uani 1 1 d . . . . .
O3D O 0.6821(5) 0.6276(4) 0.6279(5) 0.093(4) Uani 1 1 d . . . . .
H3D H 0.6377 0.6338 0.6064 0.140 Uiso 1 1 calc GR . . . .
O1E O 0.3766(6) 0.8164(3) 0.3796(4) 0.072(3) Uani 1 1 d . . . . .
O2E O 0.4491(5) 0.7769(3) 0.3484(5) 0.058(2) Uani 1 1 d . . . . .
O3E O 0.5536(9) 0.8034(4) 0.3277(9) 0.084(4) Uani 0.7 1 d . U P C 1
H3E H 0.5276 0.7859 0.3346 0.125 Uiso 0.7 1 calc GR . P C 1
O4E O 0.3796(14) 0.8936(9) 0.3705(16) 0.078(9) Uani 0.3 1 d D U P D 2
H4E H 0.3621 0.8716 0.3754 0.117 Uiso 0.3 1 calc R . P D 2
N1 N 0.3940(6) 0.5807(3) 0.3019(5) 0.051(3) Uani 1 1 d . . . . .
N2 N 0.3068(5) 0.5761(3) 0.4068(5) 0.053(3) Uani 1 1 d . . . . .
N3 N 0.2661(5) 0.6587(3) 0.4636(5) 0.045(2) Uani 1 1 d . . . . .
N4 N 0.4437(6) 0.6401(3) 0.5884(6) 0.060(3) Uani 1 1 d . . . . .
N5 N 0.4505(5) 0.6681(3) 0.2743(4) 0.041(2) Uani 1 1 d . . . . .
N6 N 0.2645(8) 0.6636(3) 0.1403(6) 0.073(4) Uani 1 1 d . . . . .
Cl1 Cl 0.5456(2) 0.61619(12) 0.2726(2) 0.0806(12) Uani 1 1 d . . . . .
Cl2 Cl 0.4982(2) 0.52689(11) 0.3366(2) 0.0889(13) Uani 1 1 d . . . . .
Cl3 Cl 0.1660(2) 0.60675(13) 0.4543(2) 0.0860(12) Uani 1 1 d . . . . .
Cl4 Cl 0.1930(2) 0.52839(11) 0.3561(3) 0.1046(17) Uani 1 1 d . . . . .
C1 C 0.4109(6) 0.7030(4) 0.2540(6) 0.044(3) Uani 1 1 d . U . . .
C2 C 0.4270(7) 0.7325(4) 0.2147(6) 0.055(3) Uani 1 1 d . U . . .
H2 H 0.3998 0.7567 0.2013 0.066 Uiso 1 1 calc R . . . .
C3 C 0.4828(9) 0.7253(5) 0.1962(8) 0.075(4) Uani 1 1 d . U . . .
H3 H 0.4960 0.7451 0.1715 0.090 Uiso 1 1 calc R . . . .
C4 C 0.5199(8) 0.6891(5) 0.2137(7) 0.069(4) Uani 1 1 d . U . . .
H4 H 0.5574 0.6833 0.1997 0.083 Uiso 1 1 calc R . . . .
C5 C 0.5009(7) 0.6619(4) 0.2516(7) 0.054(3) Uani 1 1 d . U . . .
C6 C 0.3242(8) 0.5937(4) 0.2681(7) 0.055(3) Uani 1 1 d . U . . .
C7 C 0.2700(10) 0.5713(5) 0.2199(9) 0.095(5) Uani 1 1 d . U . . .
H7 H 0.2223 0.5821 0.1948 0.114 Uiso 1 1 calc R . . . .
C8 C 0.2853(12) 0.5322(6) 0.2079(10) 0.119(7) Uani 1 1 d . U . . .
H8 H 0.2474 0.5150 0.1777 0.143 Uiso 1 1 calc R . . . .
C9 C 0.3566(11) 0.5187(5) 0.2406(10) 0.112(6) Uani 1 1 d . U . . .
H9 H 0.3694 0.4930 0.2300 0.135 Uiso 1 1 calc R . . . .
C10 C 0.4080(8) 0.5431(5) 0.2883(8) 0.079(5) Uani 1 1 d . U . . .
C11 C 0.4160(9) 0.6277(5) 0.6209(7) 0.077(4) Uani 1 1 d . U . . .
C12 C 0.3110(7) 0.6900(4) 0.4934(6) 0.048(3) Uani 1 1 d . U . . .
C13 C 0.3036(7) 0.7133(4) 0.5440(7) 0.063(4) Uani 1 1 d . U . . .
H13 H 0.3355 0.7355 0.5635 0.076 Uiso 1 1 calc R . . . .
C14 C 0.2518(9) 0.7056(5) 0.5666(7) 0.083(5) Uani 1 1 d . U . . .
H14 H 0.2450 0.7228 0.5992 0.099 Uiso 1 1 calc R . . . .
C15 C 0.2082(9) 0.6710(6) 0.5401(9) 0.090(5) Uani 1 1 d . U . . .
H15 H 0.1740 0.6630 0.5572 0.108 Uiso 1 1 calc R . . . .
C16 C 0.2173(8) 0.6491(5) 0.4882(8) 0.071(4) Uani 1 1 d . U . . .
C17 C 0.3787(7) 0.5844(4) 0.4423(6) 0.048(3) Uani 1 1 d . U . . .
C18 C 0.4283(7) 0.5550(4) 0.4829(7) 0.053(3) Uani 1 1 d . U . . .
H18 H 0.4781 0.5617 0.5103 0.064 Uiso 1 1 calc R . . . .
C19 C 0.4047(7) 0.5169(4) 0.4827(7) 0.065(4) Uani 1 1 d . U . . .
H19 H 0.4381 0.4967 0.5100 0.078 Uiso 1 1 calc R . . . .
C20 C 0.3326(9) 0.5074(4) 0.4432(9) 0.085(5) Uani 1 1 d . U . . .
H20 H 0.3156 0.4807 0.4414 0.102 Uiso 1 1 calc R . . . .
C21 C 0.2850(7) 0.5380(4) 0.4058(8) 0.067(4) Uani 1 1 d . U . . .
C22 C 0.3780(12) 0.6127(7) 0.6608(10) 0.138(8) Uani 1 1 d . U . . .
H22A H 0.3660 0.6351 0.6840 0.207 Uiso 1 1 calc R . . . .
H22B H 0.4094 0.5936 0.6965 0.207 Uiso 1 1 calc R . . . .
H22C H 0.3329 0.5991 0.6288 0.207 Uiso 1 1 calc R . . . .
C23 C 0.3090(16) 0.6581(8) 0.1191(15) 0.154(9) Uani 1 1 d . U . . .
C24 C 0.353(2) 0.6342(13) 0.087(2) 0.28(2) Uani 1 1 d . U . . .
H24A H 0.4055 0.6385 0.1163 0.418 Uiso 1 1 calc R . . . .
H24B H 0.3399 0.6435 0.0392 0.418 Uiso 1 1 calc R . . . .
H24C H 0.3420 0.6056 0.0866 0.418 Uiso 1 1 calc R . . . .
O1A O 0.1735(4) 0.6244(2) 0.3045(4) 0.0549(18) Uani 0.5 1 d . U P E 1
O2A O 0.1617(16) 0.6467(7) 0.1992(15) 0.057(4) Uani 0.5 1 d . U P E 1
O3A O 0.0245(12) 0.6766(7) 0.1224(12) 0.097(5) Uani 0.5 1 d . U P E 1
H3A H 0.0227 0.6658 0.0856 0.145 Uiso 0.5 1 calc R . P E 1
C1A C 0.138(3) 0.6303(16) 0.236(3) 0.061(3) Uani 0.5 1 d . U P E 1
C2A C 0.0541(9) 0.6287(7) 0.2178(11) 0.072(3) Uani 0.5 1 d . U P E 1
C3A C 0.0029(12) 0.6489(6) 0.1595(11) 0.084(4) Uani 0.5 1 d G U P E 1
C4A C -0.0712(11) 0.6426(7) 0.1386(10) 0.099(4) Uani 0.5 1 d DG U P E 1
C5A C -0.0941(9) 0.6163(7) 0.1761(12) 0.095(4) Uani 0.5 1 d G U P E 1
H5A H -0.1448 0.6120 0.1618 0.114 Uiso 0.5 1 calc R . P E 1
C6A C -0.0430(13) 0.5961(6) 0.2344(12) 0.092(3) Uani 0.5 1 d DG U P E 1
C7A C 0.0311(12) 0.6023(6) 0.2553(10) 0.081(3) Uani 0.5 1 d G U P E 1
H7AA H 0.0661 0.5886 0.2952 0.097 Uiso 0.5 1 calc R . P E 1
C8A C -0.1290(18) 0.6702(10) 0.0771(18) 0.113(6) Uani 0.5 1 d D U P E 1
C9A C -0.209(2) 0.6611(13) 0.060(2) 0.138(10) Uani 0.5 1 d D U P E 1
H9AA H -0.2411 0.6810 0.0267 0.207 Uiso 0.5 1 calc R . P E 1
H9AB H -0.2157 0.6622 0.1037 0.207 Uiso 0.5 1 calc R . P E 1
H9AC H -0.2222 0.6342 0.0396 0.207 Uiso 0.5 1 calc R . P E 1
C10A C -0.117(2) 0.6665(12) 0.0141(19) 0.119(8) Uani 0.5 1 d D U P E 1
H10A H -0.1338 0.6401 -0.0074 0.178 Uiso 0.5 1 calc R . P E 1
H10B H -0.0648 0.6694 0.0269 0.178 Uiso 0.5 1 calc R . P E 1
H10C H -0.1442 0.6876 -0.0195 0.178 Uiso 0.5 1 calc R . P E 1
C11A C -0.118(2) 0.7142(11) 0.103(2) 0.145(10) Uani 0.5 1 d D U P E 1
H11A H -0.1263 0.7164 0.1451 0.217 Uiso 0.5 1 calc R . P E 1
H11B H -0.0682 0.7227 0.1136 0.217 Uiso 0.5 1 calc R . P E 1
H11C H -0.1529 0.7314 0.0656 0.217 Uiso 0.5 1 calc R . P E 1
C12A C -0.071(2) 0.5668(11) 0.2733(19) 0.100(4) Uani 0.5 1 d D U P E 1
C13A C -0.0150(18) 0.5409(11) 0.3303(19) 0.113(6) Uani 0.5 1 d D U P E 1
H13A H 0.0243 0.5340 0.3171 0.169 Uiso 0.5 1 calc R . P E 1
H13B H -0.0384 0.5163 0.3358 0.169 Uiso 0.5 1 calc R . P E 1
H13C H 0.0054 0.5557 0.3750 0.169 Uiso 0.5 1 calc R . P E 1
C14A C -0.1281(19) 0.5383(10) 0.2110(18) 0.106(7) Uani 0.5 1 d D U P E 1
H14A H -0.1732 0.5532 0.1837 0.160 Uiso 0.5 1 calc R . P E 1
H14B H -0.1393 0.5145 0.2319 0.160 Uiso 0.5 1 calc R . P E 1
H14C H -0.1063 0.5299 0.1798 0.160 Uiso 0.5 1 calc R . P E 1
C15A C -0.107(2) 0.5956(10) 0.295(2) 0.117(6) Uani 0.5 1 d D U P E 1
H15A H -0.1309 0.6151 0.2566 0.175 Uiso 0.5 1 calc R . P E 1
H15B H -0.0722 0.6093 0.3368 0.175 Uiso 0.5 1 calc R . P E 1
H15C H -0.1445 0.5824 0.3052 0.175 Uiso 0.5 1 calc R . P E 1
O4A O 0.1735(4) 0.6244(2) 0.3045(4) 0.0549(18) Uani 0.5 1 d . U P E 2
O5A O 0.1554(16) 0.6564(7) 0.2038(15) 0.056(4) Uani 0.5 1 d . U P E 2
O6A O 0.0437(12) 0.6337(7) 0.0920(12) 0.102(5) Uani 0.5 1 d . U P E 2
H6A H 0.0473 0.6184 0.0620 0.153 Uiso 0.5 1 calc R . P E 2
C16A C 0.132(3) 0.6346(16) 0.244(3) 0.060(3) Uani 0.5 1 d . U P E 2
C17A C 0.0626(9) 0.6125(7) 0.2021(11) 0.075(3) Uani 0.5 1 d . U P E 2
C18A C 0.0193(12) 0.6139(7) 0.1297(10) 0.085(4) Uani 0.5 1 d G U P E 2
C19A C -0.0513(11) 0.5987(7) 0.1016(8) 0.102(4) Uani 0.5 1 d DG U P E 2
C20A C -0.0787(10) 0.5821(7) 0.1457(12) 0.100(4) Uani 0.5 1 d G U P E 2
H20A H -0.1270 0.5717 0.1265 0.120 Uiso 0.5 1 calc R . P E 2
C21A C -0.0355(13) 0.5807(7) 0.2181(11) 0.094(3) Uani 0.5 1 d DG U P E 2
C22A C 0.0352(12) 0.5959(7) 0.2463(8) 0.081(3) Uani 0.5 1 d G U P E 2
H22D H 0.0647 0.5950 0.2957 0.097 Uiso 0.5 1 calc R . P E 2
C23A C -0.0961(18) 0.5964(11) 0.0208(12) 0.121(6) Uani 0.5 1 d D U P E 2
C24A C -0.167(2) 0.5704(12) -0.002(2) 0.137(10) Uani 0.5 1 d D U P E 2
H24D H -0.1975 0.5813 0.0195 0.206 Uiso 0.5 1 calc R . P E 2
H24E H -0.1539 0.5426 0.0132 0.206 Uiso 0.5 1 calc R . P E 2
H24F H -0.1947 0.5712 -0.0537 0.206 Uiso 0.5 1 calc R . P E 2
C25A C -0.112(2) 0.6371(10) -0.008(2) 0.127(9) Uani 0.5 1 d D U P E 2
H25A H -0.1537 0.6364 -0.0549 0.190 Uiso 0.5 1 calc R . P E 2
H25B H -0.0690 0.6476 -0.0132 0.190 Uiso 0.5 1 calc R . P E 2
H25C H -0.1227 0.6545 0.0232 0.190 Uiso 0.5 1 calc R . P E 2
C26A C -0.053(2) 0.5719(13) -0.016(3) 0.153(11) Uani 0.5 1 d D U P E 2
H26A H -0.0668 0.5435 -0.0202 0.230 Uiso 0.5 1 calc R . P E 2
H26B H -0.0001 0.5744 0.0129 0.230 Uiso 0.5 1 calc R . P E 2
H26C H -0.0656 0.5830 -0.0630 0.230 Uiso 0.5 1 calc R . P E 2
C27A C -0.064(2) 0.5608(11) 0.2664(18) 0.100(4) Uani 0.5 1 d D U P E 2
C28A C -0.0237(18) 0.5202(10) 0.279(2) 0.106(7) Uani 0.5 1 d D U P E 2
H28A H -0.0267 0.5098 0.2348 0.158 Uiso 0.5 1 calc R . P E 2
H28B H -0.0463 0.5011 0.2993 0.158 Uiso 0.5 1 calc R . P E 2
H28C H 0.0277 0.5240 0.3127 0.158 Uiso 0.5 1 calc R . P E 2
C29A C -0.1442(15) 0.5470(11) 0.2454(19) 0.099(6) Uani 0.5 1 d D U P E 2
H29A H -0.1741 0.5704 0.2439 0.148 Uiso 0.5 1 calc R . P E 2
H29B H -0.1449 0.5277 0.2802 0.148 Uiso 0.5 1 calc R . P E 2
H29C H -0.1639 0.5343 0.1988 0.148 Uiso 0.5 1 calc R . P E 2
C30A C -0.044(2) 0.5785(11) 0.3426(17) 0.112(6) Uani 0.5 1 d D U P E 2
H30A H 0.0068 0.5716 0.3742 0.168 Uiso 0.5 1 calc R . P E 2
H30B H -0.0766 0.5670 0.3609 0.168 Uiso 0.5 1 calc R . P E 2
H30C H -0.0494 0.6077 0.3396 0.168 Uiso 0.5 1 calc R . P E 2
C1B C 0.2118(7) 0.7652(4) 0.2152(7) 0.046(3) Uani 1 1 d . U . . .
C2B C 0.1590(4) 0.7984(2) 0.1768(4) 0.052(3) Uani 1 1 d . U . . .
C3B C 0.1742(5) 0.8385(3) 0.1964(4) 0.063(4) Uani 1 1 d G U . . .
C4B C 0.1247(6) 0.8681(2) 0.1583(6) 0.079(5) Uani 1 1 d G U . . .
C5B C 0.0601(6) 0.8578(3) 0.1007(5) 0.096(5) Uani 1 1 d G U . . .
H5B H 0.0263 0.8781 0.0747 0.115 Uiso 1 1 calc R . . . .
C6B C 0.0450(4) 0.8178(3) 0.0811(5) 0.101(6) Uani 1 1 d DG U . . .
C7B C 0.0945(5) 0.7881(2) 0.1192(5) 0.070(4) Uani 1 1 d G U . . .
H7BA H 0.0841 0.7607 0.1058 0.084 Uiso 1 1 calc R . . . .
C8B C 0.1399(11) 0.9132(5) 0.1757(10) 0.092(5) Uani 1 1 d . U . . .
C9B C 0.0786(14) 0.9410(6) 0.1221(12) 0.149(9) Uani 1 1 d . U . . .
H9BA H 0.0765 0.9378 0.0750 0.224 Uiso 1 1 calc R . . . .
H9BB H 0.0896 0.9691 0.1371 0.224 Uiso 1 1 calc R . . . .
H9BC H 0.0314 0.9336 0.1208 0.224 Uiso 1 1 calc R . . . .
C10B C 0.2095(14) 0.9246(6) 0.1727(14) 0.146(9) Uani 1 1 d . U . . .
H10D H 0.2507 0.9119 0.2119 0.219 Uiso 1 1 calc R . . . .
H10E H 0.2152 0.9538 0.1763 0.219 Uiso 1 1 calc R . . . .
H10F H 0.2083 0.9155 0.1279 0.219 Uiso 1 1 calc R . . . .
C11B C 0.1440(14) 0.9230(6) 0.2481(12) 0.142(8) Uani 1 1 d . U . . .
H11D H 0.1428 0.9521 0.2534 0.213 Uiso 1 1 calc R . . . .
H11E H 0.1896 0.9123 0.2848 0.213 Uiso 1 1 calc R . . . .
H11F H 0.1024 0.9108 0.2526 0.213 Uiso 1 1 calc R . . . .
C12B C -0.0228(11) 0.8120(6) 0.0146(11) 0.118(7) Uani 1 1 d D U . . .
C11E C 0.6142(13) 0.8452(7) 0.2446(12) 0.149(9) Uani 1 1 d D U . . .
H11G H 0.5825 0.8589 0.2008 0.224 Uiso 1 1 calc R . . . .
H11H H 0.5904 0.8205 0.2492 0.224 Uiso 1 1 calc R . . . .
H11I H 0.6607 0.8385 0.2437 0.224 Uiso 1 1 calc R . . . .
C13B C -0.0297(12) 0.7684(7) -0.0073(12) 0.172(11) Uani 1 1 d D U . . .
H13D H -0.0641 0.7661 -0.0572 0.258 Uiso 1 1 calc R . . . .
H13E H -0.0478 0.7528 0.0213 0.258 Uiso 1 1 calc R . . . .
H13F H 0.0181 0.7582 -0.0002 0.258 Uiso 1 1 calc R . . . .
C12E C 0.4559(12) 0.9628(5) 0.3552(9) 0.105(6) Uani 1 1 d D U . . .
C14B C -0.0251(17) 0.8376(9) -0.0460(14) 0.219(14) Uani 1 1 d D U . . .
H14D H -0.0758 0.8403 -0.0816 0.328 Uiso 1 1 calc R . . . .
H14E H 0.0040 0.8247 -0.0671 0.328 Uiso 1 1 calc R . . . .
H14F H -0.0051 0.8642 -0.0283 0.328 Uiso 1 1 calc R . . . .
C13E C 0.4119(15) 0.9653(7) 0.3930(14) 0.170(10) Uani 1 1 d D U . . .
H13G H 0.3602 0.9661 0.3594 0.255 Uiso 1 1 calc R . . . .
H13H H 0.4243 0.9898 0.4217 0.255 Uiso 1 1 calc R . . . .
H13I H 0.4210 0.9418 0.4237 0.255 Uiso 1 1 calc R . . . .
C15B C -0.0920(12) 0.8237(8) 0.0226(15) 0.188(12) Uani 1 1 d D U . . .
H15D H -0.1351 0.8185 -0.0218 0.282 Uiso 1 1 calc R . . . .
H15E H -0.0899 0.8523 0.0342 0.282 Uiso 1 1 calc R . . . .
H15F H -0.0950 0.8079 0.0604 0.282 Uiso 1 1 calc R . . . .
C1C C 0.5149(7) 0.7498(4) 0.5450(6) 0.046(3) Uani 1 1 d . U . . .
C2C C 0.5734(6) 0.7780(4) 0.5866(6) 0.048(3) Uani 1 1 d . U . . .
C3C C 0.5706(8) 0.8179(4) 0.5684(7) 0.060(4) Uani 1 1 d . U . . .
H3CA H 0.5308 0.8272 0.5269 0.072 Uiso 0.4 1 calc R . P A 2
C4C C 0.6249(9) 0.8450(5) 0.6094(9) 0.083(5) Uani 1 1 d . U . . .
C5C C 0.6785(8) 0.8290(5) 0.6670(9) 0.079(4) Uani 1 1 d . U . . .
H5C H 0.7154 0.8471 0.6963 0.095 Uiso 1 1 calc R . . . .
C6C C 0.6866(8) 0.7907(5) 0.6886(7) 0.084(5) Uani 1 1 d D U . . .
C7C C 0.6320(8) 0.7648(5) 0.6443(8) 0.070(4) Uani 1 1 d . U . . .
H7C H 0.6362 0.7369 0.6550 0.084 Uiso 0.6 1 calc R . P B 1
C8C C 0.6169(12) 0.8911(6) 0.5905(9) 0.101(6) Uani 1 1 d . U . . .
C9C C 0.6187(14) 0.8947(7) 0.5169(12) 0.153(9) Uani 1 1 d . U . . .
H9CA H 0.5784 0.8791 0.4818 0.229 Uiso 1 1 calc R . . . .
H9CB H 0.6653 0.8842 0.5205 0.229 Uiso 1 1 calc R . . . .
H9CC H 0.6137 0.9229 0.5024 0.229 Uiso 1 1 calc R . . . .
C10C C 0.5444(13) 0.9090(6) 0.5793(13) 0.136(8) Uani 1 1 d . U . . .
H10G H 0.5047 0.8933 0.5437 0.203 Uiso 1 1 calc R . . . .
H10H H 0.5415 0.9368 0.5631 0.203 Uiso 1 1 calc R . . . .
H10I H 0.5399 0.9085 0.6238 0.203 Uiso 1 1 calc R . . . .
C11C C 0.6746(14) 0.9159(7) 0.6455(14) 0.174(11) Uani 1 1 d . U . . .
H11J H 0.7221 0.9027 0.6601 0.260 Uiso 1 1 calc R . . . .
H11K H 0.6638 0.9187 0.6863 0.260 Uiso 1 1 calc R . . . .
H11L H 0.6760 0.9424 0.6262 0.260 Uiso 1 1 calc R . . . .
C12C C 0.7490(13) 0.7762(7) 0.7569(13) 0.137(8) Uani 1 1 d D U . . .
C15C C 0.7740(15) 0.7372(7) 0.7531(16) 0.261(17) Uani 1 1 d D U . . .
H15G H 0.7982 0.7373 0.7218 0.391 Uiso 1 1 calc R . . . .
H15H H 0.7324 0.7187 0.7345 0.391 Uiso 1 1 calc R . . . .
H15I H 0.8086 0.7284 0.8003 0.391 Uiso 1 1 calc R . . . .
C13C C 0.8118(13) 0.8076(9) 0.7813(16) 0.275(18) Uani 1 1 d D U . . .
H13J H 0.7923 0.8343 0.7833 0.412 Uiso 1 1 calc R . . . .
H13K H 0.8493 0.8004 0.8282 0.412 Uiso 1 1 calc R . . . .
H13L H 0.8334 0.8081 0.7478 0.412 Uiso 1 1 calc R . . . .
C14C C 0.7203(17) 0.7785(11) 0.8158(11) 0.263(17) Uani 1 1 d D U . . .
H14G H 0.7258 0.8059 0.8340 0.394 Uiso 1 1 calc R . . . .
H14H H 0.7488 0.7601 0.8544 0.394 Uiso 1 1 calc R . . . .
H14I H 0.6687 0.7708 0.7955 0.394 Uiso 1 1 calc R . . . .
C1D C 0.5750(6) 0.6199(3) 0.4845(7) 0.040(3) Uani 1 1 d . U . . .
C2D C 0.6524(6) 0.6057(3) 0.5117(6) 0.043(3) Uani 1 1 d . U . . .
C3D C 0.7036(7) 0.6104(4) 0.5832(7) 0.052(3) Uani 1 1 d . U . . .
C4D C 0.7750(6) 0.5967(4) 0.6060(7) 0.056(3) Uani 1 1 d . U . . .
C5D C 0.7931(7) 0.5787(4) 0.5573(8) 0.058(4) Uani 1 1 d . U . . .
H5D H 0.8419 0.5694 0.5731 0.070 Uiso 1 1 calc R . . . .
C6D C 0.7465(7) 0.5728(4) 0.4877(7) 0.054(3) Uani 1 1 d . U . . .
C7D C 0.6753(7) 0.5870(3) 0.4664(7) 0.050(3) Uani 1 1 d . U . . .
H7D H 0.6412 0.5836 0.4185 0.060 Uiso 1 1 calc R . . . .
C8D C 0.8304(8) 0.6008(6) 0.6828(9) 0.096(5) Uani 1 1 d . U . . .
C9D C 0.9042(8) 0.5838(6) 0.6952(10) 0.117(7) Uani 1 1 d . U . . .
H9DA H 0.8978 0.5569 0.6746 0.175 Uiso 1 1 calc R . . . .
H9DB H 0.9355 0.5823 0.7460 0.175 Uiso 1 1 calc R . . . .
H9DC H 0.9269 0.6013 0.6730 0.175 Uiso 1 1 calc R . . . .
C10D C 0.8053(10) 0.5791(8) 0.7295(10) 0.143(9) Uani 1 1 d . U . . .
H10J H 0.7596 0.5910 0.7256 0.215 Uiso 1 1 calc R . . . .
H10K H 0.8425 0.5810 0.7784 0.215 Uiso 1 1 calc R . . . .
H10L H 0.7970 0.5508 0.7155 0.215 Uiso 1 1 calc R . . . .
C153 C 0.8398(10) 0.6457(8) 0.7005(13) 0.181(12) Uani 1 1 d . U . . .
H15J H 0.8543 0.6596 0.6676 0.271 Uiso 1 1 calc R . . . .
H15K H 0.8775 0.6494 0.7488 0.271 Uiso 1 1 calc R . . . .
H15L H 0.7935 0.6568 0.6964 0.271 Uiso 1 1 calc R . . . .
C12D C 0.7702(10) 0.5521(6) 0.4365(9) 0.092(5) Uani 1 1 d . U . . .
C13D C 0.8450(11) 0.5390(8) 0.4650(12) 0.154(10) Uani 1 1 d . U . . .
H13M H 0.8516 0.5213 0.4311 0.230 Uiso 1 1 calc R . . . .
H13N H 0.8574 0.5245 0.5092 0.230 Uiso 1 1 calc R . . . .
H13O H 0.8771 0.5624 0.4741 0.230 Uiso 1 1 calc R . . . .
C14D C 0.7216(14) 0.5230(11) 0.3962(18) 0.221(15) Uani 1 1 d . U . . .
H14J H 0.6741 0.5354 0.3676 0.331 Uiso 1 1 calc R . . . .
H14K H 0.7162 0.5027 0.4272 0.331 Uiso 1 1 calc R . . . .
H14L H 0.7401 0.5103 0.3651 0.331 Uiso 1 1 calc R . . . .
C15D C 0.7617(18) 0.5827(11) 0.3753(16) 0.219(14) Uani 1 1 d . U . . .
H15M H 0.7857 0.5715 0.3476 0.329 Uiso 1 1 calc R . . . .
H15N H 0.7845 0.6083 0.3960 0.329 Uiso 1 1 calc R . . . .
H15O H 0.7098 0.5869 0.3445 0.329 Uiso 1 1 calc R . . . .
C1E C 0.4314(8) 0.8115(5) 0.3590(7) 0.068(4) Uani 1 1 d . U . . .
C2E C 0.4658(6) 0.8480(2) 0.3471(6) 0.078(4) Uani 1 1 d . U . . .
C3E C 0.5239(6) 0.8439(3) 0.3295(6) 0.086(5) Uani 1 1 d G U . . .
H3EA H 0.5401 0.8179 0.3241 0.103 Uiso 0.3 1 calc R . P C 2
C4E C 0.5584(6) 0.8778(4) 0.3199(6) 0.105(6) Uani 1 1 d DG U . . .
C5E C 0.5348(7) 0.9158(3) 0.3278(7) 0.116(7) Uani 1 1 d G U . . .
H5E H 0.5584 0.9390 0.3213 0.139 Uiso 1 1 calc R . . . .
C6E C 0.4767(7) 0.9199(2) 0.3454(6) 0.100(6) Uani 1 1 d DG U . . .
C7E C 0.4422(5) 0.8861(3) 0.3550(5) 0.069(4) Uani 1 1 d DG U . . .
H7E H 0.4025 0.8889 0.3670 0.083 Uiso 0.7 1 calc R . P D 1
C8E C 0.6279(11) 0.8718(7) 0.3055(12) 0.124(7) Uani 1 1 d D U . . .
C9E C 0.6651(14) 0.9097(7) 0.3077(16) 0.182(11) Uani 1 1 d D U . . .
H9EA H 0.6336 0.9268 0.2682 0.273 Uiso 1 1 calc R . . . .
H9EB H 0.7107 0.9043 0.3041 0.273 Uiso 1 1 calc R . . . .
H9EC H 0.6760 0.9235 0.3523 0.273 Uiso 1 1 calc R . . . .
C10E C 0.6910(14) 0.8461(8) 0.3698(12) 0.168(10) Uani 1 1 d D U . . .
H10M H 0.6728 0.8190 0.3711 0.252 Uiso 1 1 calc R . . . .
H10N H 0.7028 0.8596 0.4149 0.252 Uiso 1 1 calc R . . . .
H10O H 0.7350 0.8444 0.3619 0.252 Uiso 1 1 calc R . . . .
C14E C 0.5313(16) 0.9875(10) 0.4046(18) 0.239(16) Uani 1 1 d D U . . .
H14M H 0.5626 0.9890 0.3801 0.358 Uiso 1 1 calc R . . . .
H14N H 0.5572 0.9734 0.4495 0.358 Uiso 1 1 calc R . . . .
H14O H 0.5188 1.0146 0.4134 0.358 Uiso 1 1 calc R . . . .
C15E C 0.4329(18) 0.9874(9) 0.2929(14) 0.219(14) Uani 1 1 d D U . . .
H15P H 0.4589 0.9791 0.2653 0.328 Uiso 1 1 calc R . . . .
H15Q H 0.4440 1.0156 0.3067 0.328 Uiso 1 1 calc R . . . .
H15R H 0.3802 0.9843 0.2643 0.328 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.065(7) . ?
Co1 O5 2.074(7) . ?
Co1 O6 2.102(7) . ?
Co1 O2C 2.033(8) . ?
Co1 O2D 2.101(7) . ?
Co1 N4 2.109(12) . ?
Co2 O1 2.040(7) . ?
Co2 O4 2.230(7) . ?
Co2 O6 2.219(7) . ?
Co2 O1D 2.030(8) . ?
Co2 N1 2.173(9) . ?
Co2 N5 2.148(9) . ?
Co3 O2 2.042(7) . ?
Co3 O4 2.229(7) . ?
Co3 O6 2.229(7) . ?
Co3 N2 2.167(9) . ?
Co3 N3 2.159(9) . ?
Co3 O1A 2.011(8) . ?
Co3 O4A 2.011(8) . ?
Co4 Gd1 3.4997(16) . ?
Co4 O2 2.078(7) . ?
Co4 O3 2.069(8) . ?
Co4 O4 2.107(7) . ?
Co4 O1B 2.037(8) . ?
Co4 N6 2.080(10) . ?
Co4 O2A 2.11(3) . ?
Co4 O5A 2.08(3) . ?
Gd1 O1 2.391(7) . ?
Gd1 O2 2.375(7) . ?
Gd1 O3 2.421(7) . ?
Gd1 O5 2.454(7) . ?
Gd1 O7 2.450(8) . ?
Gd1 O2B 2.519(8) . ?
Gd1 O1C 2.434(9) . ?
Gd1 O1E 2.537(8) . ?
Gd1 O2E 2.437(8) . ?
O3 C1 1.303(13) . ?
O4 C6 1.314(13) . ?
O5 C12 1.298(13) . ?
O6 C17 1.316(13) . ?
O7 H7A 0.9120 . ?
O7 H7B 0.9151 . ?
O1B C1B 1.252(15) . ?
O2B C1B 1.243(14) . ?
O3B H3B 0.8400 . ?
O3B C3B 1.331(12) . ?
O1C C1C 1.291(14) . ?
O2C C1C 1.266(14) . ?
O3C H3C 0.8400 . ?
O3C C3C 1.38(2) . ?
O4C H4C 0.8400 . ?
O4C C7C 1.30(4) . ?
O1D C1D 1.252(13) . ?
O2D C1D 1.254(13) . ?
O3D H3D 0.8400 . ?
O3D C3D 1.328(15) . ?
O1E C1E 1.370(16) . ?
O2E C1E 1.256(17) . ?
O3E H3E 0.8400 . ?
O3E C3E 1.485(16) . ?
O4E H4E 0.8400 . ?
O4E C7E 1.466(18) . ?
N1 C6 1.355(16) . ?
N1 C10 1.340(16) . ?
N2 C17 1.351(15) . ?
N2 C21 1.343(16) . ?
N3 C12 1.351(15) . ?
N3 C16 1.344(16) . ?
N4 C11 1.133(16) . ?
N5 C1 1.372(14) . ?
N5 C5 1.323(15) . ?
N6 C23 1.18(3) . ?
Cl1 C5 1.730(13) . ?
Cl2 C10 1.753(15) . ?
Cl3 C16 1.714(15) . ?
Cl4 C21 1.730(13) . ?
C1 C2 1.411(17) . ?
C2 H2 0.9500 . ?
C2 C3 1.370(18) . ?
C3 H3 0.9500 . ?
C3 C4 1.385(19) . ?
C4 H4 0.9500 . ?
C4 C5 1.369(18) . ?
C6 C7 1.35(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.39(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.38(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.36(2) . ?
C11 C22 1.46(2) . ?
C12 C13 1.378(17) . ?
C13 H13 0.9500 . ?
C13 C14 1.356(18) . ?
C14 H14 0.9500 . ?
C14 C15 1.41(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.39(2) . ?
C17 C18 1.399(16) . ?
C18 H18 0.9500 . ?
C18 C19 1.357(17) . ?
C19 H19 0.9500 . ?
C19 C20 1.372(19) . ?
C20 H20 0.9500 . ?
C20 C21 1.391(19) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.55(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
O1A C1A 1.31(6) . ?
O2A C1A 1.21(6) . ?
O3A H3A 0.8400 . ?
O3A C3A 1.40(2) . ?
C1A C2A 1.58(6) . ?
C2A C3A 1.3900 . ?
C2A C7A 1.3900 . ?
C3A C4A 1.3900 . ?
C4A C5A 1.3900 . ?
C4A C8A 1.60(3) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.3900 . ?
C6A C7A 1.3900 . ?
C6A C12A 1.53(3) . ?
C7A H7AA 0.9500 . ?
C8A C9A 1.54(4) . ?
C8A C10A 1.45(3) . ?
C8A C11A 1.55(4) . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C12A C13A 1.52(4) . ?
C12A C14A 1.63(4) . ?
C12A C15A 1.40(4) . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
O4A C16A 1.23(6) . ?
O5A C16A 1.35(6) . ?
O6A H6A 0.8400 . ?
O6A C18A 1.29(3) . ?
C16A C17A 1.50(6) . ?
C17A C18A 1.3900 . ?
C17A C22A 1.3900 . ?
C18A C19A 1.3900 . ?
C19A C20A 1.3900 . ?
C19A C23A 1.54(2) . ?
C20A H20A 0.9500 . ?
C20A C21A 1.3900 . ?
C21A C22A 1.3900 . ?
C21A C27A 1.52(2) . ?
C22A H22D 0.9500 . ?
C23A C24A 1.57(4) . ?
C23A C25A 1.46(3) . ?
C23A C26A 1.62(4) . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C27A C28A 1.54(4) . ?
C27A C29A 1.56(4) . ?
C27A C30A 1.59(4) . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C1B C2B 1.510(14) . ?
C2B C3B 1.3900 . ?
C2B C7B 1.3900 . ?
C3B C4B 1.3900 . ?
C4B C5B 1.3900 . ?
C4B C8B 1.543(19) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.3900 . ?
C6B C7B 1.3900 . ?
C6B C12B 1.49(2) . ?
C7B H7BA 0.9500 . ?
C8B C9B 1.57(2) . ?
C8B C10B 1.49(3) . ?
C8B C11B 1.53(2) . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C12B C13B 1.51(2) . ?
C12B C14B 1.52(3) . ?
C12B C15B 1.54(2) . ?
C11E H11G 0.9800 . ?
C11E H11H 0.9800 . ?
C11E H11I 0.9800 . ?
C11E C8E 1.48(2) . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C12E C13E 1.44(2) . ?
C12E C6E 1.530(19) . ?
C12E C14E 1.65(3) . ?
C12E C15E 1.44(2) . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C13E H13G 0.9800 . ?
C13E H13H 0.9800 . ?
C13E H13I 0.9800 . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
C1C C2C 1.470(17) . ?
C2C C3C 1.380(18) . ?
C2C C7C 1.353(19) . ?
C3C H3CA 0.9500 . ?
C3C C4C 1.396(19) . ?
C4C C5C 1.34(2) . ?
C4C C8C 1.58(3) . ?
C5C H5C 0.9500 . ?
C5C C6C 1.34(2) . ?
C6C C7C 1.40(2) . ?
C6C C12C 1.53(2) . ?
C7C H7C 0.9500 . ?
C8C C9C 1.57(3) . ?
C8C C10C 1.51(3) . ?
C8C C11C 1.49(3) . ?
C9C H9CA 0.9800 . ?
C9C H9CB 0.9800 . ?
C9C H9CC 0.9800 . ?
C10C H10G 0.9800 . ?
C10C H10H 0.9800 . ?
C10C H10I 0.9800 . ?
C11C H11J 0.9800 . ?
C11C H11K 0.9800 . ?
C11C H11L 0.9800 . ?
C12C C15C 1.41(2) . ?
C12C C13C 1.56(3) . ?
C12C C14C 1.59(3) . ?
C15C H15G 0.9800 . ?
C15C H15H 0.9800 . ?
C15C H15I 0.9800 . ?
C13C H13J 0.9800 . ?
C13C H13K 0.9800 . ?
C13C H13L 0.9800 . ?
C14C H14G 0.9800 . ?
C14C H14H 0.9800 . ?
C14C H14I 0.9800 . ?
C1D C2D 1.498(16) . ?
C2D C3D 1.419(17) . ?
C2D C7D 1.380(16) . ?
C3D C4D 1.393(17) . ?
C4D C5D 1.369(18) . ?
C4D C8D 1.52(2) . ?
C5D H5D 0.9500 . ?
C5D C6D 1.370(18) . ?
C6D C7D 1.399(16) . ?
C6D C12D 1.52(2) . ?
C7D H7D 0.9500 . ?
C8D C9D 1.52(2) . ?
C8D C10D 1.48(3) . ?
C8D C153 1.53(3) . ?
C9D H9DA 0.9800 . ?
C9D H9DB 0.9800 . ?
C9D H9DC 0.9800 . ?
C10D H10J 0.9800 . ?
C10D H10K 0.9800 . ?
C10D H10L 0.9800 . ?
C153 H15J 0.9800 . ?
C153 H15K 0.9800 . ?
C153 H15L 0.9800 . ?
C12D C13D 1.44(2) . ?
C12D C14D 1.38(3) . ?
C12D C15D 1.59(3) . ?
C13D H13M 0.9800 . ?
C13D H13N 0.9800 . ?
C13D H13O 0.9800 . ?
C14D H14J 0.9800 . ?
C14D H14K 0.9800 . ?
C14D H14L 0.9800 . ?
C15D H15M 0.9800 . ?
C15D H15N 0.9800 . ?
C15D H15O 0.9800 . ?
C1E C2E 1.479(16) . ?
C2E C3E 1.3900 . ?
C2E C7E 1.3900 . ?
C3E H3EA 0.9500 . ?
C3E C4E 1.3900 . ?
C4E C5E 1.3900 . ?
C4E C8E 1.58(2) . ?
C5E H5E 0.9500 . ?
C5E C6E 1.3900 . ?
C6E C7E 1.3900 . ?
C7E H7E 0.9500 . ?
C8E C9E 1.46(2) . ?
C8E C10E 1.65(3) . ?
C9E H9EA 0.9800 . ?
C9E H9EB 0.9800 . ?
C9E H9EC 0.9800 . ?
C10E H10M 0.9800 . ?
C10E H10N 0.9800 . ?
C10E H10O 0.9800 . ?
C14E H14M 0.9800 . ?
C14E H14N 0.9800 . ?
C14E H14O 0.9800 . ?
C15E H15P 0.9800 . ?
C15E H15Q 0.9800 . ?
C15E H15R 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O5 81.8(3) . . ?
O1 Co1 O6 80.8(3) . . ?
O1 Co1 O2D 93.9(3) . . ?
O1 Co1 N4 169.1(4) . . ?
O5 Co1 O6 84.2(3) . . ?
O5 Co1 O2D 174.8(3) . . ?
O5 Co1 N4 91.0(4) . . ?
O6 Co1 N4 90.4(4) . . ?
O2C Co1 O1 94.0(3) . . ?
O2C Co1 O5 93.6(3) . . ?
O2C Co1 O6 174.5(3) . . ?
O2C Co1 O2D 89.6(3) . . ?
O2C Co1 N4 94.6(4) . . ?
O2D Co1 O6 92.2(3) . . ?
O2D Co1 N4 92.8(4) . . ?
O1 Co2 O4 109.8(3) . . ?
O1 Co2 O6 78.6(3) . . ?
O1 Co2 N1 167.2(3) . . ?
O1 Co2 N5 89.6(3) . . ?
O6 Co2 O4 78.4(3) . . ?
O1D Co2 O1 92.1(3) . . ?
O1D Co2 O4 153.5(3) . . ?
O1D Co2 O6 91.9(3) . . ?
O1D Co2 N1 95.6(4) . . ?
O1D Co2 N5 103.4(3) . . ?
N1 Co2 O4 60.4(3) . . ?
N1 Co2 O6 90.9(3) . . ?
N5 Co2 O4 92.0(3) . . ?
N5 Co2 O6 161.0(3) . . ?
N5 Co2 N1 98.5(4) . . ?
O2 Co3 O4 78.4(3) . . ?
O2 Co3 O6 111.8(3) . . ?
O2 Co3 N2 168.6(3) . . ?
O2 Co3 N3 91.6(3) . . ?
O6 Co3 O4 78.2(3) . . ?
N2 Co3 O4 91.2(3) . . ?
N2 Co3 O6 60.7(3) . . ?
N3 Co3 O4 162.1(3) . . ?
N3 Co3 O6 92.1(3) . . ?
N3 Co3 N2 97.2(4) . . ?
O1A Co3 O2 90.2(3) . . ?
O1A Co3 O4 92.4(3) . . ?
O1A Co3 O6 153.3(3) . . ?
O1A Co3 N2 95.1(4) . . ?
O1A Co3 N3 102.5(3) . . ?
O4A Co3 O2 90.2(3) . . ?
O4A Co3 O4 92.4(3) . . ?
O4A Co3 O6 153.3(3) . . ?
O4A Co3 N2 95.1(4) . . ?
O4A Co3 N3 102.5(3) . . ?
O2 Co4 Gd1 41.30(19) . . ?
O2 Co4 O4 80.5(3) . . ?
O2 Co4 N6 172.8(4) . . ?
O2 Co4 O2A 95.1(8) . . ?
O3 Co4 Gd1 42.6(2) . . ?
O3 Co4 O2 82.2(3) . . ?
O3 Co4 O4 85.1(3) . . ?
O3 Co4 N6 93.9(4) . . ?
O3 Co4 O2A 172.8(8) . . ?
O3 Co4 O5A 171.4(8) . . ?
O4 Co4 Gd1 89.5(2) . . ?
O4 Co4 O2A 87.8(7) . . ?
O1B Co4 Gd1 87.2(3) . . ?
O1B Co4 O2 94.3(3) . . ?
O1B Co4 O3 95.2(3) . . ?
O1B Co4 O4 174.7(3) . . ?
O1B Co4 N6 92.1(4) . . ?
O1B Co4 O2A 91.7(7) . . ?
O1B Co4 O5A 83.7(7) . . ?
N6 Co4 Gd1 136.0(4) . . ?
N6 Co4 O4 93.1(4) . . ?
N6 Co4 O2A 88.0(9) . . ?
O2A Co4 Gd1 136.0(8) . . ?
O5A Co4 Gd1 128.9(7) . . ?
O5A Co4 O2 89.4(8) . . ?
O5A Co4 O4 95.2(7) . . ?
O5A Co4 N6 94.6(9) . . ?
O1 Gd1 O3 70.1(2) . . ?
O1 Gd1 O5 68.0(2) . . ?
O1 Gd1 O7 141.0(3) . . ?
O1 Gd1 O2B 142.3(2) . . ?
O1 Gd1 O1C 74.4(3) . . ?
O1 Gd1 O1E 129.5(3) . . ?
O1 Gd1 O2E 82.6(3) . . ?
O2 Gd1 O1 93.4(2) . . ?
O2 Gd1 O3 69.3(2) . . ?
O2 Gd1 O5 69.6(2) . . ?
O2 Gd1 O7 80.6(3) . . ?
O2 Gd1 O2B 73.4(2) . . ?
O2 Gd1 O1C 141.8(2) . . ?
O2 Gd1 O1E 136.4(3) . . ?
O2 Gd1 O2E 141.7(3) . . ?
O3 Gd1 O5 117.8(2) . . ?
O3 Gd1 O7 138.9(3) . . ?
O3 Gd1 O2B 72.3(3) . . ?
O3 Gd1 O1C 134.0(3) . . ?
O3 Gd1 O1E 113.9(3) . . ?
O3 Gd1 O2E 73.6(3) . . ?
O5 Gd1 O2B 133.2(2) . . ?
O5 Gd1 O1E 128.1(3) . . ?
O7 Gd1 O5 73.8(3) . . ?
O7 Gd1 O2B 72.8(3) . . ?
O7 Gd1 O1E 70.4(3) . . ?
O2B Gd1 O1E 67.4(3) . . ?
O1C Gd1 O5 72.3(3) . . ?
O1C Gd1 O7 86.8(3) . . ?
O1C Gd1 O2B 136.2(3) . . ?
O1C Gd1 O1E 69.4(3) . . ?
O1C Gd1 O2E 73.7(3) . . ?
O2E Gd1 O5 139.7(3) . . ?
O2E Gd1 O7 124.8(3) . . ?
O2E Gd1 O2B 86.7(3) . . ?
O2E Gd1 O1E 54.4(3) . . ?
Co1 O1 Gd1 104.6(3) . . ?
Co2 O1 Co1 98.6(3) . . ?
Co2 O1 Gd1 121.1(3) . . ?
Co3 O2 Co4 99.3(3) . . ?
Co3 O2 Gd1 120.0(3) . . ?
Co4 O2 Gd1 103.4(3) . . ?
Co4 O3 Gd1 102.1(3) . . ?
C1 O3 Co4 126.1(7) . . ?
C1 O3 Gd1 130.7(7) . . ?
Co3 O4 Co2 98.1(3) . . ?
Co4 O4 Co2 117.1(3) . . ?
Co4 O4 Co3 92.8(3) . . ?
C6 O4 Co2 92.8(7) . . ?
C6 O4 Co3 120.0(7) . . ?
C6 O4 Co4 132.5(7) . . ?
Co1 O5 Gd1 102.2(3) . . ?
C12 O5 Co1 124.9(7) . . ?
C12 O5 Gd1 132.4(7) . . ?
Co1 O6 Co2 92.1(3) . . ?
Co1 O6 Co3 115.9(3) . . ?
Co2 O6 Co3 98.5(3) . . ?
C17 O6 Co1 135.0(7) . . ?
C17 O6 Co2 119.0(7) . . ?
C17 O6 Co3 92.3(7) . . ?
Gd1 O7 H7A 110.6 . . ?
Gd1 O7 H7B 112.3 . . ?
H7A O7 H7B 101.6 . . ?
C1B O1B Co4 124.7(8) . . ?
C1B O2B Gd1 140.4(8) . . ?
C3B O3B H3B 109.5 . . ?
C1C O1C Gd1 142.2(8) . . ?
C1C O2C Co1 126.8(7) . . ?
C3C O3C H3C 109.5 . . ?
C7C O4C H4C 109.5 . . ?
C1D O1D Co2 131.3(7) . . ?
C1D O2D Co1 126.1(7) . . ?
C3D O3D H3D 109.5 . . ?
C1E O1E Gd1 89.1(8) . . ?
C1E O2E Gd1 96.4(8) . . ?
C3E O3E H3E 109.5 . . ?
C7E O4E H4E 109.5 . . ?
C6 N1 Co2 94.2(7) . . ?
C10 N1 Co2 148.5(10) . . ?
C10 N1 C6 117.3(11) . . ?
C17 N2 Co3 94.1(7) . . ?
C21 N2 Co3 147.7(8) . . ?
C21 N2 C17 118.2(10) . . ?
C12 N3 Co3 110.9(7) . . ?
C16 N3 Co3 130.5(9) . . ?
C16 N3 C12 118.0(11) . . ?
C11 N4 Co1 161.0(12) . . ?
C1 N5 Co2 112.8(7) . . ?
C5 N5 Co2 128.5(8) . . ?
C5 N5 C1 117.5(10) . . ?
C23 N6 Co4 139.4(17) . . ?
O3 C1 N5 117.7(10) . . ?
O3 C1 C2 121.1(10) . . ?
N5 C1 C2 121.2(11) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 C1 118.4(12) . . ?
C3 C2 H2 120.8 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0(13) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.9 . . ?
C5 C4 C3 118.1(12) . . ?
C5 C4 H4 120.9 . . ?
N5 C5 Cl1 116.7(9) . . ?
N5 C5 C4 124.6(12) . . ?
C4 C5 Cl1 118.7(10) . . ?
O4 C6 N1 112.2(11) . . ?
O4 C6 C7 124.9(13) . . ?
N1 C6 C7 122.8(12) . . ?
C6 C7 H7 120.6 . . ?
C6 C7 C8 118.8(16) . . ?
C8 C7 H7 120.6 . . ?
C7 C8 H8 120.5 . . ?
C7 C8 C9 119.0(18) . . ?
C9 C8 H8 120.5 . . ?
C8 C9 H9 120.8 . . ?
C10 C9 C8 118.3(16) . . ?
C10 C9 H9 120.8 . . ?
N1 C10 Cl2 115.4(11) . . ?
N1 C10 C9 123.4(14) . . ?
C9 C10 Cl2 121.2(12) . . ?
N4 C11 C22 177.8(19) . . ?
O5 C12 N3 117.5(10) . . ?
O5 C12 C13 121.5(11) . . ?
N3 C12 C13 121.0(11) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 C12 121.8(13) . . ?
C14 C13 H13 119.1 . . ?
C13 C14 H14 121.1 . . ?
C13 C14 C15 117.9(13) . . ?
C15 C14 H14 121.1 . . ?
C14 C15 H15 121.2 . . ?
C16 C15 C14 117.6(13) . . ?
C16 C15 H15 121.2 . . ?
N3 C16 Cl3 116.9(11) . . ?
N3 C16 C15 123.4(13) . . ?
C15 C16 Cl3 119.6(11) . . ?
O6 C17 N2 112.8(10) . . ?
O6 C17 C18 126.1(11) . . ?
N2 C17 C18 121.0(11) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.5(12) . . ?
C19 C18 H18 120.2 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 120.0(12) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 120.9 . . ?
C19 C20 C21 118.2(13) . . ?
C21 C20 H20 120.9 . . ?
N2 C21 Cl4 116.6(10) . . ?
N2 C21 C20 122.7(12) . . ?
C20 C21 Cl4 120.7(11) . . ?
C11 C22 H22A 109.5 . . ?
C11 C22 H22B 109.5 . . ?
C11 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N6 C23 C24 157(3) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C1A O1A Co3 130(3) . . ?
C1A O2A Co4 127(3) . . ?
C3A O3A H3A 109.5 . . ?
O1A C1A C2A 107(3) . . ?
O2A C1A O1A 126(5) . . ?
O2A C1A C2A 123(5) . . ?
C3A C2A C1A 121(3) . . ?
C3A C2A C7A 120.0 . . ?
C7A C2A C1A 118(3) . . ?
C2A C3A O3A 121.1(17) . . ?
C2A C3A C4A 120.0 . . ?
C4A C3A O3A 118.9(17) . . ?
C3A C4A C8A 118.9(19) . . ?
C5A C4A C3A 120.0 . . ?
C5A C4A C8A 120.7(19) . . ?
C4A C5A H5A 120.0 . . ?
C4A C5A C6A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
C5A C6A C12A 118(2) . . ?
C7A C6A C5A 120.0 . . ?
C7A C6A C12A 122(2) . . ?
C2A C7A H7AA 120.0 . . ?
C6A C7A C2A 120.0 . . ?
C6A C7A H7AA 120.0 . . ?
C9A C8A C4A 114(3) . . ?
C9A C8A C11A 104(3) . . ?
C10A C8A C4A 109(3) . . ?
C10A C8A C9A 111(3) . . ?
C10A C8A C11A 110(3) . . ?
C11A C8A C4A 108(3) . . ?
C8A C9A H9AA 109.5 . . ?
C8A C9A H9AB 109.5 . . ?
C8A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C8A C10A H10A 109.5 . . ?
C8A C10A H10B 109.5 . . ?
C8A C10A H10C 109.5 . . ?
H10A C10A H10B 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C8A C11A H11A 109.5 . . ?
C8A C11A H11B 109.5 . . ?
C8A C11A H11C 109.5 . . ?
H11A C11A H11B 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C6A C12A C14A 104(3) . . ?
C13A C12A C6A 117(3) . . ?
C13A C12A C14A 109(3) . . ?
C15A C12A C6A 96(3) . . ?
C15A C12A C13A 117(3) . . ?
C15A C12A C14A 112(3) . . ?
C12A C13A H13A 109.5 . . ?
C12A C13A H13B 109.5 . . ?
C12A C13A H13C 109.5 . . ?
H13A C13A H13B 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C12A C14A H14A 109.5 . . ?
C12A C14A H14B 109.5 . . ?
C12A C14A H14C 109.5 . . ?
H14A C14A H14B 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C12A C15A H15A 109.5 . . ?
C12A C15A H15B 109.5 . . ?
C12A C15A H15C 109.5 . . ?
H15A C15A H15B 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C16A O4A Co3 135(3) . . ?
C16A O5A Co4 128(3) . . ?
C18A O6A H6A 109.5 . . ?
O4A C16A O5A 122(5) . . ?
O4A C16A C17A 121(4) . . ?
O5A C16A C17A 113(4) . . ?
C18A C17A C16A 128(3) . . ?
C18A C17A C22A 120.0 . . ?
C22A C17A C16A 111(2) . . ?
O6A C18A C17A 117.6(19) . . ?
O6A C18A C19A 121.9(19) . . ?
C17A C18A C19A 120.0 . . ?
C18A C19A C23A 120(2) . . ?
C20A C19A C18A 120.0 . . ?
C20A C19A C23A 120(2) . . ?
C19A C20A H20A 120.0 . . ?
C21A C20A C19A 120.0 . . ?
C21A C20A H20A 120.0 . . ?
C20A C21A C27A 120(2) . . ?
C22A C21A C20A 120.0 . . ?
C22A C21A C27A 120(2) . . ?
C17A C22A H22D 120.0 . . ?
C21A C22A C17A 120.0 . . ?
C21A C22A H22D 120.0 . . ?
C19A C23A C24A 113(3) . . ?
C19A C23A C26A 112(3) . . ?
C24A C23A C26A 101(2) . . ?
C25A C23A C19A 110(3) . . ?
C25A C23A C24A 112(3) . . ?
C25A C23A C26A 109(3) . . ?
C23A C24A H24D 109.5 . . ?
C23A C24A H24E 109.5 . . ?
C23A C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C23A C25A H25A 109.5 . . ?
C23A C25A H25B 109.5 . . ?
C23A C25A H25C 109.5 . . ?
H25A C25A H25B 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C23A C26A H26A 109.5 . . ?
C23A C26A H26B 109.5 . . ?
C23A C26A H26C 109.5 . . ?
H26A C26A H26B 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C21A C27A C28A 100(2) . . ?
C21A C27A C29A 126(3) . . ?
C21A C27A C30A 120(3) . . ?
C28A C27A C29A 102(2) . . ?
C28A C27A C30A 105(3) . . ?
C29A C27A C30A 100(2) . . ?
C27A C28A H28A 109.5 . . ?
C27A C28A H28B 109.5 . . ?
C27A C28A H28C 109.5 . . ?
H28A C28A H28B 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C27A C29A H29A 109.5 . . ?
C27A C29A H29B 109.5 . . ?
C27A C29A H29C 109.5 . . ?
H29A C29A H29B 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C27A C30A H30A 109.5 . . ?
C27A C30A H30B 109.5 . . ?
C27A C30A H30C 109.5 . . ?
H30A C30A H30B 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
O1B C1B C2B 117.9(11) . . ?
O2B C1B O1B 125.2(11) . . ?
O2B C1B C2B 116.9(12) . . ?
C3B C2B C1B 122.1(8) . . ?
C3B C2B C7B 120.0 . . ?
C7B C2B C1B 117.8(8) . . ?
O3B C3B C2B 120.8(7) . . ?
O3B C3B C4B 119.2(7) . . ?
C4B C3B C2B 120.0 . . ?
C3B C4B C5B 120.0 . . ?
C3B C4B C8B 122.3(10) . . ?
C5B C4B C8B 117.6(10) . . ?
C4B C5B H5B 120.0 . . ?
C6B C5B C4B 120.0 . . ?
C6B C5B H5B 120.0 . . ?
C5B C6B C7B 120.0 . . ?
C5B C6B C12B 113.5(10) . . ?
C7B C6B C12B 126.3(10) . . ?
C2B C7B H7BA 120.0 . . ?
C6B C7B C2B 120.0 . . ?
C6B C7B H7BA 120.0 . . ?
C4B C8B C9B 113.0(16) . . ?
C10B C8B C4B 109.5(14) . . ?
C10B C8B C9B 106.8(16) . . ?
C10B C8B C11B 110.2(19) . . ?
C11B C8B C4B 111.3(13) . . ?
C11B C8B C9B 105.8(15) . . ?
C8B C9B H9BA 109.5 . . ?
C8B C9B H9BB 109.5 . . ?
C8B C9B H9BC 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
C8B C10B H10D 109.5 . . ?
C8B C10B H10E 109.5 . . ?
C8B C10B H10F 109.5 . . ?
H10D C10B H10E 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C8B C11B H11D 109.5 . . ?
C8B C11B H11E 109.5 . . ?
C8B C11B H11F 109.5 . . ?
H11D C11B H11E 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C6B C12B C13B 109.7(15) . . ?
C6B C12B C14B 113.2(19) . . ?
C6B C12B C15B 112.4(17) . . ?
C13B C12B C14B 109(2) . . ?
C13B C12B C15B 108(2) . . ?
C14B C12B C15B 104.6(18) . . ?
H11G C11E H11H 109.5 . . ?
H11G C11E H11I 109.5 . . ?
H11H C11E H11I 109.5 . . ?
C8E C11E H11G 109.5 . . ?
C8E C11E H11H 109.5 . . ?
C8E C11E H11I 109.5 . . ?
C12B C13B H13D 109.5 . . ?
C12B C13B H13E 109.5 . . ?
C12B C13B H13F 109.5 . . ?
H13D C13B H13E 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C13E C12E C6E 113.9(15) . . ?
C13E C12E C14E 104.8(19) . . ?
C13E C12E C15E 116(2) . . ?
C6E C12E C14E 108.3(18) . . ?
C15E C12E C6E 114.0(18) . . ?
C15E C12E C14E 97.8(18) . . ?
C12B C14B H14D 109.5 . . ?
C12B C14B H14E 109.5 . . ?
C12B C14B H14F 109.5 . . ?
H14D C14B H14E 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C12E C13E H13G 109.5 . . ?
C12E C13E H13H 109.5 . . ?
C12E C13E H13I 109.5 . . ?
H13G C13E H13H 109.5 . . ?
H13G C13E H13I 109.5 . . ?
H13H C13E H13I 109.5 . . ?
C12B C15B H15D 109.5 . . ?
C12B C15B H15E 109.5 . . ?
C12B C15B H15F 109.5 . . ?
H15D C15B H15E 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
O1C C1C C2C 118.7(12) . . ?
O2C C1C O1C 121.4(11) . . ?
O2C C1C C2C 119.9(11) . . ?
C3C C2C C1C 121.8(12) . . ?
C7C C2C C1C 119.8(13) . . ?
C7C C2C C3C 118.5(13) . . ?
O3C C3C C2C 120.8(12) . . ?
O3C C3C C4C 117.2(14) . . ?
C2C C3C H3CA 119.1 . . ?
C2C C3C C4C 121.8(14) . . ?
C4C C3C H3CA 119.1 . . ?
C3C C4C C8C 120.5(16) . . ?
C5C C4C C3C 114.5(16) . . ?
C5C C4C C8C 124.8(15) . . ?
C4C C5C H5C 115.9 . . ?
C4C C5C C6C 128.1(15) . . ?
C6C C5C H5C 115.9 . . ?
C5C C6C C7C 114.7(14) . . ?
C5C C6C C12C 123.4(15) . . ?
C7C C6C C12C 121.8(16) . . ?
O4C C7C C2C 125.1(19) . . ?
O4C C7C C6C 112(2) . . ?
C2C C7C C6C 122.2(15) . . ?
C2C C7C H7C 118.9 . . ?
C6C C7C H7C 118.9 . . ?
C4C C8C C9C 106.1(16) . . ?
C10C C8C C4C 114.3(14) . . ?
C10C C8C C9C 104.8(18) . . ?
C11C C8C C4C 112.5(18) . . ?
C11C C8C C9C 112.1(17) . . ?
C11C C8C C10C 107(2) . . ?
C8C C9C H9CA 109.5 . . ?
C8C C9C H9CB 109.5 . . ?
C8C C9C H9CC 109.5 . . ?
H9CA C9C H9CB 109.5 . . ?
H9CA C9C H9CC 109.5 . . ?
H9CB C9C H9CC 109.5 . . ?
C8C C10C H10G 109.5 . . ?
C8C C10C H10H 109.5 . . ?
C8C C10C H10I 109.5 . . ?
H10G C10C H10H 109.5 . . ?
H10G C10C H10I 109.5 . . ?
H10H C10C H10I 109.5 . . ?
C8C C11C H11J 109.5 . . ?
C8C C11C H11K 109.5 . . ?
C8C C11C H11L 109.5 . . ?
H11J C11C H11K 109.5 . . ?
H11J C11C H11L 109.5 . . ?
H11K C11C H11L 109.5 . . ?
C6C C12C C13C 108.9(17) . . ?
C6C C12C C14C 106.5(16) . . ?
C15C C12C C6C 114.3(18) . . ?
C15C C12C C13C 112.0(19) . . ?
C15C C12C C14C 110.7(19) . . ?
C13C C12C C14C 103.7(17) . . ?
C12C C15C H15G 109.5 . . ?
C12C C15C H15H 109.5 . . ?
C12C C15C H15I 109.5 . . ?
H15G C15C H15H 109.5 . . ?
H15G C15C H15I 109.5 . . ?
H15H C15C H15I 109.5 . . ?
C12C C13C H13J 109.5 . . ?
C12C C13C H13K 109.5 . . ?
C12C C13C H13L 109.5 . . ?
H13J C13C H13K 109.5 . . ?
H13J C13C H13L 109.5 . . ?
H13K C13C H13L 109.5 . . ?
C12C C14C H14G 109.5 . . ?
C12C C14C H14H 109.5 . . ?
C12C C14C H14I 109.5 . . ?
H14G C14C H14H 109.5 . . ?
H14G C14C H14I 109.5 . . ?
H14H C14C H14I 109.5 . . ?
O1D C1D O2D 126.4(11) . . ?
O1D C1D C2D 116.3(11) . . ?
O2D C1D C2D 117.3(11) . . ?
C3D C2D C1D 122.4(11) . . ?
C7D C2D C1D 119.5(11) . . ?
C7D C2D C3D 118.1(11) . . ?
O3D C3D C2D 118.8(11) . . ?
O3D C3D C4D 120.8(11) . . ?
C4D C3D C2D 120.3(11) . . ?
C3D C4D C8D 121.0(12) . . ?
C5D C4D C3D 117.7(12) . . ?
C5D C4D C8D 121.2(12) . . ?
C4D C5D H5D 117.4 . . ?
C6D C5D C4D 125.2(12) . . ?
C6D C5D H5D 117.4 . . ?
C5D C6D C7D 115.7(12) . . ?
C5D C6D C12D 122.5(12) . . ?
C7D C6D C12D 121.8(13) . . ?
C2D C7D C6D 123.0(12) . . ?
C2D C7D H7D 118.5 . . ?
C6D C7D H7D 118.5 . . ?
C4D C8D C153 107.5(16) . . ?
C9D C8D C4D 111.7(14) . . ?
C9D C8D C153 108.2(16) . . ?
C10D C8D C4D 110.7(15) . . ?
C10D C8D C9D 107.8(17) . . ?
C10D C8D C153 111.0(19) . . ?
C8D C9D H9DA 109.5 . . ?
C8D C9D H9DB 109.5 . . ?
C8D C9D H9DC 109.5 . . ?
H9DA C9D H9DB 109.5 . . ?
H9DA C9D H9DC 109.5 . . ?
H9DB C9D H9DC 109.5 . . ?
C8D C10D H10J 109.5 . . ?
C8D C10D H10K 109.5 . . ?
C8D C10D H10L 109.5 . . ?
H10J C10D H10K 109.5 . . ?
H10J C10D H10L 109.5 . . ?
H10K C10D H10L 109.5 . . ?
C8D C153 H15J 109.5 . . ?
C8D C153 H15K 109.5 . . ?
C8D C153 H15L 109.5 . . ?
H15J C153 H15K 109.5 . . ?
H15J C153 H15L 109.5 . . ?
H15K C153 H15L 109.5 . . ?
C6D C12D C15D 109.2(16) . . ?
C13D C12D C6D 116.4(15) . . ?
C13D C12D C15D 105(2) . . ?
C14D C12D C6D 113.0(17) . . ?
C14D C12D C13D 112.8(19) . . ?
C14D C12D C15D 99(2) . . ?
C12D C13D H13M 109.5 . . ?
C12D C13D H13N 109.5 . . ?
C12D C13D H13O 109.5 . . ?
H13M C13D H13N 109.5 . . ?
H13M C13D H13O 109.5 . . ?
H13N C13D H13O 109.5 . . ?
C12D C14D H14J 109.5 . . ?
C12D C14D H14K 109.5 . . ?
C12D C14D H14L 109.5 . . ?
H14J C14D H14K 109.5 . . ?
H14J C14D H14L 109.5 . . ?
H14K C14D H14L 109.5 . . ?
C12D C15D H15M 109.5 . . ?
C12D C15D H15N 109.5 . . ?
C12D C15D H15O 109.5 . . ?
H15M C15D H15N 109.5 . . ?
H15M C15D H15O 109.5 . . ?
H15N C15D H15O 109.5 . . ?
O1E C1E Gd1 62.3(7) . . ?
O1E C1E C2E 117.8(13) . . ?
O2E C1E Gd1 57.8(7) . . ?
O2E C1E O1E 120.1(12) . . ?
O2E C1E C2E 122.1(12) . . ?
C2E C1E Gd1 178.6(10) . . ?
C3E C2E C1E 118.9(9) . . ?
C3E C2E C7E 120.0 . . ?
C7E C2E C1E 121.1(9) . . ?
C2E C3E O3E 119.9(9) . . ?
C2E C3E H3EA 120.0 . . ?
C4E C3E O3E 119.9(9) . . ?
C4E C3E C2E 120.0 . . ?
C4E C3E H3EA 120.0 . . ?
C3E C4E C8E 118.4(11) . . ?
C5E C4E C3E 120.0 . . ?
C5E C4E C8E 121.4(11) . . ?
C4E C5E H5E 120.0 . . ?
C4E C5E C6E 120.0 . . ?
C6E C5E H5E 120.0 . . ?
C5E C6E C12E 116.5(11) . . ?
C7E C6E C12E 123.5(11) . . ?
C7E C6E C5E 120.0 . . ?
C2E C7E O4E 124.1(14) . . ?
C2E C7E H7E 120.0 . . ?
C6E C7E O4E 115.8(14) . . ?
C6E C7E C2E 120.0 . . ?
C6E C7E H7E 120.0 . . ?
C11E C8E C4E 113.2(16) . . ?
C11E C8E C10E 100.7(18) . . ?
C4E C8E C10E 110.5(15) . . ?
C9E C8E C11E 116.4(18) . . ?
C9E C8E C4E 112.3(19) . . ?
C9E C8E C10E 102.4(18) . . ?
C8E C9E H9EA 109.5 . . ?
C8E C9E H9EB 109.5 . . ?
C8E C9E H9EC 109.5 . . ?
H9EA C9E H9EB 109.5 . . ?
H9EA C9E H9EC 109.5 . . ?
H9EB C9E H9EC 109.5 . . ?
C8E C10E H10M 109.5 . . ?
C8E C10E H10N 109.5 . . ?
C8E C10E H10O 109.5 . . ?
H10M C10E H10N 109.5 . . ?
H10M C10E H10O 109.5 . . ?
H10N C10E H10O 109.5 . . ?
C12E C14E H14M 109.5 . . ?
C12E C14E H14N 109.5 . . ?
C12E C14E H14O 109.5 . . ?
H14M C14E H14N 109.5 . . ?
H14M C14E H14O 109.5 . . ?
H14N C14E H14O 109.5 . . ?
C12E C15E H15P 109.5 . . ?
C12E C15E H15Q 109.5 . . ?
C12E C15E H15R 109.5 . . ?
H15P C15E H15Q 109.5 . . ?
H15P C15E H15R 109.5 . . ?
H15Q C15E H15R 109.5 . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 992 electrons were
found in a volume of 2686 A^3 in 6 voids per unit cell.
This is consistent with the presence of 52 H2O and
22 MeCN per Formula Unit which account for 960 electrons
per unit cell.

;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 23.5 16.8 ?
2 0.000 0.000 0.500 1109.9 348.0 '20 H2O, 7 MeCN'
3 0.000 0.500 0.000 1109.9 348.0 '20 H2O, 7 MeCN'
4 0.000 0.500 0.500 23.5 16.8 ?
5 0.317 0.219 0.018 117.7 74.1 '3 H2O, 2 MeCN'
6 0.317 0.281 0.518 117.7 74.2 '3 H2O, 2 MeCN'
7 0.418 0.058 0.860 30.7 0.0 ?
8 0.418 0.442 0.360 30.7 0.0 ?
9 0.582 0.558 0.640 30.7 0.0 ?
10 0.582 0.942 0.140 30.7 0.0 ?
11 0.683 0.719 0.482 117.7 74.4 '3 H2O, 2 MeCN'
12 0.683 0.781 0.982 117.7 74.6 '3 H2O, 2 MeCN'


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_test688
_database_code_depnum_ccdc_archive 'CCDC 1915070'
loop_
_audit_author_name
_audit_author_address
'E. Carolina Sanudo'
;Universitat de Barcelona
Spain
;
_audit_update_record             
;
2019-07-16 deposited with the CCDC.	2019-07-19 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_test688             
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: This is correct, the large spaces between the molecular units and the free-rotating tert-butyl groups cause the crystal to be very weakly diffracting. Visual inspection of the  diffraction pattern showed a sharp decline in observed spots at resolutions greater than 1.0 A. Several crystals were tested and the best dataset is reported.
;
_vrf_PLAT220_test688             
;
PROBLEM: Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range        8.7 Ratio
RESPONSE: Disordered SALO ligands cause this problem.
;
_vrf_PLAT234_test688             
;
PROBLEM: Large Hirshfeld Difference O3C      --C3C      .       0.28 Ang.
RESPONSE: Disordered SALO ligands cause this problem.
;
_vrf_PLAT242_test688             
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C8C Check
RESPONSE: This is part of SALO ligand.
;
_vrf_PLAT342_test688             
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02214 Ang.
RESPONSE: Free rotatig tert-butyl groups of SALO ligands cause this.
;
_vrf_PLAT987_test688             
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check
RESPONSE: Twin refinement did not improve the values.
;
# Added during the CSD deposition process: Tuesday 16 July 2019 10:38 AM
# end Validation Reply Form

_audit_creation_date             2019-07-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C99 H125 Cl4 Dy N6 Ni4 O22, [+ solvent]'
_chemical_formula_sum            'C99 H125 Cl4 Dy N6 Ni4 O22 [+ solvent]'
_chemical_formula_weight         2290.18
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   38.0841(17)
_cell_length_b                   65.768(3)
_cell_length_c                   21.4176(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     53645(4)
_cell_formula_units_Z            16

_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    408
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      14.02
_shelx_estimated_absorpt_T_max   0.914
_shelx_estimated_absorpt_T_min   0.765
_exptl_absorpt_coefficient_mu    1.236
_exptl_absorpt_correction_T_max  0.914
_exptl_absorpt_correction_T_min  0.765
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   APEXII-SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             18928
_exptl_crystal_size_max          0.229
_exptl_crystal_size_mid          0.146
_exptl_crystal_size_min          0.074
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0892
_diffrn_reflns_av_unetI/netI     0.0825
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       69
_diffrn_reflns_limit_k_min       -69
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            63321
_diffrn_reflns_point_group_measured_fraction_full 0.924
_diffrn_reflns_point_group_measured_fraction_max 0.924
_diffrn_reflns_theta_full        22.212
_diffrn_reflns_theta_max         22.212
_diffrn_reflns_theta_min         1.134
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  
"Bruker APEX-II CCD'_diffrn_measurement_method       'φ and ω scans"
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.793
_reflns_Friedel_fraction_full    0.845
_reflns_Friedel_fraction_max     0.845
_reflns_number_gt                12913
_reflns_number_total             15628
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       
"Bruker APEX2'_computing_cell_refinement      'Bruker SAINT'_computing_data_reduction       'Bruker SAINT"
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         1.705
_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.137
_refine_ls_abs_structure_details 
;
 Flack x determined using 4622 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.075(8)
_refine_ls_extinction_coef       0.000108(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1168
_refine_ls_number_reflns         15628
_refine_ls_number_restraints     748
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0610
_refine_ls_restrained_S_all      5.410
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1222P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1624
_refine_ls_wR_factor_ref         0.1817
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 C8A-C9A = C8A-C10A = C8A-C11A
 1.56705 with sigma of 0.02
 C9A-C10A = C10A-C11A = C9A-C11A
 2.569962 with sigma of 0.05
 C6A-C12A = C12A-C13A = C12A-C14A = C12A-C15A
 1.56705 with sigma of 0.01
 C6A-C13A = C6A-C14A = C6A-C15A
 2.569962 with sigma of 0.01
 C13A-C14A = C14A-C15A = C15A-C13A
 2.569962 with sigma of 0.01
 C8B-C9B = C8B-C10B = C8B-C11B
 1.56705 with sigma of 0.05
 C9B-C10B = C10B-C11B = C9B-C11B
 2.569962 with sigma of 0.05
 C6B-C12B = C12B-C13B = C12B-C14B = C12B-C15B
 1.56705 with sigma of 0.01
 C6B-C13B = C6B-C14B = C6B-C15B
 2.569962 with sigma of 0.01
 C13B-C14B = C14B-C15B = C15B-C13B
 2.569962 with sigma of 0.01
 C4C-C8C = C8C-C9C = C8C-C10C = C8C-C11C
 1.56705 with sigma of 0.01
 C9C-C10C = C10C-C11C = C11C-C9C
 2.569962 with sigma of 0.01
 C4C-C9C = C4C-C10C = C4C-C11C
 2.569962 with sigma of 0.01
 C6C-C12C = C12C-C13C = C12C-C14C = C12C-C15C
 1.56705 with sigma of 0.01
 C13C-C14C = C14C-C15C = C15C-C13C
 2.569962 with sigma of 0.01
 C6C-C13C = C6C-C14C = C6C-C15C
 2.569962 with sigma of 0.01
 C8D-C9D = C8D-C10D = C8D-C11D
 1.56705 with sigma of 0.02
 C9D-C10D = C10D-C11D = C9D-C11D
 2.569962 with sigma of 0.05
 C6E-C12D = C12D-C13D = C12D-C14D = C12D-C15D
 1.56705 with sigma of 0.01
 C13D-C14D = C14D-C15D = C15D-C13D
 2.569962 with sigma of 0.01
 C6D-C13D = C6D-C14D = C6D-C15D
 2.569962 with sigma of 0.01
 C8E-C9E = C8E-C10E = C8E-C11E
 1.56705 with sigma of 0.02
 C9E-C10E = C10E-C11E = C9E-C11E
 2.569962 with sigma of 0.05
 C6E-C12E = C12E-C13E = C12E-C14E = C12E-C15E
 1.56705 with sigma of 0.01
 C13E-C14E = C14E-C15E = C15E-C13E
 2.569962 with sigma of 0.01
 C6E-C13E = C6E-C14E = C6E-C15E
 2.569962 with sigma of 0.01
 C12D-C14D
 1.54 with sigma of 0.02
 C13E-C12E
 1.54 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C8A \\sim C10A \\sim C11A \\sim C9A: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
C12E \\sim C15E \\sim C13E \\sim C14E: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
C12B \\sim C15B \\sim C14B \\sim C13B: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
C12B \\sim C13B \\sim C15B \\sim C14B: within 1.7A with sigma of 0.02 and sigma
for terminal atoms of 0.04
C12E \\sim C15E \\sim C14E \\sim C13E: within 1.7A with sigma of 0.02 and sigma
for terminal atoms of 0.04
C12E \\sim C13E \\sim C14E \\sim C15E: within 1.7A with sigma of 0.01 and sigma
for terminal atoms of 0.02
Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim
Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C8)
\\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C11) \\sim Ueq,
Uanis(C12) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C15)
\\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq,
Uanis(C19) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C22)
\\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C1A) \\sim Ueq,
Uanis(C2A) \\sim Ueq, Uanis(C3A) \\sim Ueq, Uanis(C4A) \\sim Ueq, Uanis(C5A)
\\sim Ueq, Uanis(C6A) \\sim Ueq, Uanis(C7A) \\sim Ueq, Uanis(C8A) \\sim Ueq,
Uanis(C9A) \\sim Ueq, Uanis(C10A) \\sim Ueq, Uanis(C11A) \\sim Ueq, Uanis(C12A)
\\sim Ueq, Uanis(C13A) \\sim Ueq, Uanis(C14A) \\sim Ueq, Uanis(C15A) \\sim Ueq,
Uanis(C1B) \\sim Ueq, Uanis(C2B) \\sim Ueq, Uanis(C3B) \\sim Ueq, Uanis(C4B)
\\sim Ueq, Uanis(C5B) \\sim Ueq, Uanis(C6B) \\sim Ueq, Uanis(C7B) \\sim Ueq,
Uanis(C8B) \\sim Ueq, Uanis(C9B) \\sim Ueq, Uanis(C10B) \\sim Ueq, Uanis(C11B)
\\sim Ueq, Uanis(C12B) \\sim Ueq, Uanis(C13B) \\sim Ueq, Uanis(C14B) \\sim Ueq,
Uanis(C15B) \\sim Ueq, Uanis(C1C) \\sim Ueq, Uanis(C2C) \\sim Ueq, Uanis(C3C)
\\sim Ueq, Uanis(C4C) \\sim Ueq, Uanis(C5C) \\sim Ueq, Uanis(C6C) \\sim Ueq,
Uanis(C7C) \\sim Ueq, Uanis(C8C) \\sim Ueq, Uanis(C9C) \\sim Ueq, Uanis(C10C)
\\sim Ueq, Uanis(C11C) \\sim Ueq, Uanis(C12C) \\sim Ueq, Uanis(C13C) \\sim Ueq,
Uanis(C14C) \\sim Ueq, Uanis(C15C) \\sim Ueq, Uanis(C1D) \\sim Ueq, Uanis(C2D)
\\sim Ueq, Uanis(C3D) \\sim Ueq, Uanis(C4D) \\sim Ueq, Uanis(C5D) \\sim Ueq,
Uanis(C6D) \\sim Ueq, Uanis(C7D) \\sim Ueq, Uanis(C8D) \\sim Ueq, Uanis(C9D)
\\sim Ueq, Uanis(C10D) \\sim Ueq, Uanis(C11D) \\sim Ueq, Uanis(C12D) \\sim Ueq,
Uanis(C13D) \\sim Ueq, Uanis(C14D) \\sim Ueq, Uanis(C15D) \\sim Ueq, Uanis(C1E)
\\sim Ueq, Uanis(C2E) \\sim Ueq, Uanis(C3E) \\sim Ueq, Uanis(C4E) \\sim Ueq,
Uanis(C5E) \\sim Ueq, Uanis(C6E) \\sim Ueq, Uanis(C7E) \\sim Ueq, Uanis(C8E)
\\sim Ueq, Uanis(C9E) \\sim Ueq, Uanis(C10E) \\sim Ueq, Uanis(C11E) \\sim Ueq,
Uanis(C12E) \\sim Ueq, Uanis(C13E) \\sim Ueq, Uanis(C14E) \\sim Ueq,
Uanis(C15E) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=
 1(DFIX)=FVAR(1)
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1.64*FVAR(2)
5.a Rotating group:
 O3(H3A,H3B)
5.b Me refined with riding coordinates:
 C9A(H9AA,H9AB,H9AC), C10A(H10A,H10B,H10C), C11A(H11A,H11B,H11C), C13A(H13A,
 H13B,H13C), C14A(H14A,H14B,H14C), C9B(H9BA,H9BB,H9BC), C10B(H10D,H10E,H10F),
 C11B(H11D,H11E,H11F), C13B(H13D,H13E,H13F), C14B(H14D,H14E,H14F), C15B(H15D,
 H15E,H15F), C9C(H9CA,H9CB,H9CC), C10C(H10G,H10H,H10I), C13C(H13G,H13H,H13I),
 C14C(H14G,H14H,H14I), C9D(H9DA,H9DB,H9DC), C10D(H10J,H10K,H10L), C11D(H11J,
 H11K,H11L), C13D(H13J,H13K,H13L), C15D(H15J,H15K,H15L), C9E(H9EA,H9EB,H9EC),
 C10E(H10M,H10N,H10O), C11E(H11M,H11N,H11O), C13E(H13M,H13N,H13O), C14E(H14M,
 H14N,H14O), C15E(H15M,H15N,H15O)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C10(H10), C11(H11), C12(H12), C14(H14), C15(H15),
 C16(H16), C20(H20), C21(H21), C22(H22), C3A(H3AB), C5A(H5A), C5B(H5B),
 C7B(H7BA), C5C(H5C), C7C(H7CA), C5D(H5D), C7D(H7D), C5E(H5E), C7E(H7E)
5.d Fitted hexagon refined as free rotating group:
 C2A(C3A,C4A,C5A,C6A,C7A), C2B(C3B,C4B,C5B,C6B,C7B), C2C(C3C,C4C,C5C,C6C,C7C),
 C2D(C3D,C4D,C5D,C6D,C7D), C2E(C3E,C4E,C5E,C6E,C7E)
5.e Tetrahedral OH refined with riding coordinates:
 O3A(H3AA), O3B(H3BA), O3C(H3C), O3D(H3D), O3E(H3E)
5.f Idealised Me refined with riding coordinates:
 C7(H7A,H7B,H7C), C30(H30A,H30B,H30C), C15A(H15A,H15B,H15C), C11C(H11G,H11H,
 H11I), C15C(H15G,H15H,H15I), C14D(H14J,H14K,H14L)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.46124(2) 0.36797(2) 0.68873(4) 0.0269(2) Uani 1 1 d . . . . .
Ni2 Ni 0.43821(5) 0.39864(3) 0.81223(9) 0.0282(5) Uani 1 1 d . . . . .
Ni3 Ni 0.48570(5) 0.40266(3) 0.57583(9) 0.0307(5) Uani 1 1 d . . . . .
Ni4 Ni 0.42768(5) 0.42147(3) 0.65487(10) 0.0285(5) Uani 1 1 d . . . . .
Ni5 Ni 0.49830(5) 0.41910(3) 0.74089(10) 0.0329(5) Uani 1 1 d . . . . .
O1 O 0.4420(2) 0.39396(14) 0.6210(5) 0.026(2) Uani 1 1 d . . . . .
O2 O 0.4806(2) 0.39080(15) 0.7645(5) 0.032(3) Uani 1 1 d . . . . .
O3 O 0.4089(2) 0.35105(17) 0.6548(5) 0.037(3) Uani 1 1 d . . . . .
H3A H 0.3921 0.3480 0.6879 0.056 Uiso 1 1 d GR . . . .
H3B H 0.4124 0.3374 0.6391 0.056 Uiso 1 1 d GR . . . .
O4 O 0.4819(3) 0.42561(16) 0.6394(5) 0.038(3) Uani 1 1 d . . . . .
O5 O 0.4441(3) 0.42376(14) 0.7548(5) 0.036(3) Uani 1 1 d . . . . .
O6 O 0.4131(2) 0.38634(14) 0.7362(5) 0.026(2) Uani 1 1 d . . . . .
O7 O 0.5101(3) 0.38667(15) 0.6456(5) 0.031(3) Uani 1 1 d . . . . .
O1A O 0.4589(3) 0.41955(16) 0.5095(5) 0.038(3) Uani 1 1 d . . . . .
O2A O 0.4144(3) 0.43005(16) 0.5675(5) 0.035(3) Uani 1 1 d . . . . .
O3A O 0.4623(5) 0.4289(4) 0.4014(11) 0.137(8) Uani 1 1 d . . . . .
H3AA H 0.4676 0.4240 0.4353 0.205 Uiso 1 1 calc R . . . .
O1B O 0.4853(2) 0.37887(16) 0.5149(5) 0.032(3) Uani 1 1 d . . . . .
O2B O 0.4734(3) 0.35490(14) 0.5842(5) 0.027(2) Uani 1 1 d . . . . .
O3B O 0.4847(3) 0.31793(17) 0.5534(6) 0.054(3) Uani 1 1 d . . . . .
H3BA H 0.4835 0.3276 0.5773 0.081 Uiso 1 1 calc R . . . .
O1C O 0.4799(3) 0.32955(15) 0.6862(5) 0.034(3) Uani 1 1 d . . . . .
O2C O 0.5151(3) 0.35220(17) 0.7261(6) 0.043(3) Uani 1 1 d . . . . .
O3C O 0.5006(4) 0.2921(3) 0.6920(11) 0.111(6) Uani 1 1 d . . . . .
H3C H 0.4865 0.3015 0.6898 0.167 Uiso 1 1 calc R . . . .
O1D O 0.4453(3) 0.35124(16) 0.7822(5) 0.035(3) Uani 1 1 d . . . . .
O2D O 0.4370(2) 0.37284(15) 0.8610(4) 0.026(2) Uani 1 1 d . . . . .
O3D O 0.4306(3) 0.31432(18) 0.8004(6) 0.056(3) Uani 1 1 d . . . . .
H3D H 0.4323 0.3250 0.7809 0.084 Uiso 1 1 calc R . . . .
O1E O 0.5108(3) 0.42507(18) 0.8295(6) 0.044(3) Uani 1 1 d . . . . .
O2E O 0.4659(3) 0.41047(16) 0.8827(5) 0.034(3) Uani 1 1 d . . . . .
O3E O 0.4808(3) 0.3985(2) 0.9929(6) 0.062(4) Uani 1 1 d . . . . .
H3E H 0.4715 0.3983 0.9583 0.093 Uiso 1 1 calc R . . . .
Cl1 Cl 0.34347(11) 0.43973(7) 0.6330(2) 0.0528(13) Uani 1 1 d . . . . .
Cl2 Cl 0.40429(13) 0.47796(7) 0.6200(2) 0.0548(13) Uani 1 1 d . . . . .
Cl3 Cl 0.52823(14) 0.47355(8) 0.7904(3) 0.0665(15) Uani 1 1 d . . . . .
Cl4 Cl 0.58302(12) 0.43324(8) 0.7693(2) 0.0586(14) Uani 1 1 d . . . . .
N1 N 0.4226(3) 0.45014(19) 0.7007(6) 0.035(3) Uani 1 1 d . . . . .
N2 N 0.5454(3) 0.40710(17) 0.7049(5) 0.025(3) Uani 1 1 d . . . . .
N3 N 0.5338(4) 0.41322(19) 0.5417(7) 0.038(4) Uani 1 1 d . . . . .
N4 N 0.3908(4) 0.4109(2) 0.8441(6) 0.035(3) Uani 1 1 d . . . . .
N5 N 0.5054(4) 0.4486(2) 0.7054(8) 0.055(4) Uani 1 1 d . . . . .
N6 N 0.3791(3) 0.40977(18) 0.6841(7) 0.034(3) Uani 1 1 d . . . . .
C1 C 0.4318(4) 0.4428(3) 0.7562(9) 0.046(5) Uani 1 1 d . U . . .
C2 C 0.4212(4) 0.4745(2) 0.8041(8) 0.041(4) Uani 1 1 d . U . . .
H2 H 0.4199 0.4832 0.8383 0.049 Uiso 1 1 calc R . . . .
C3 C 0.4323(4) 0.4555(2) 0.8118(8) 0.042(4) Uani 1 1 d . U . . .
H3 H 0.4399 0.4507 0.8503 0.050 Uiso 1 1 calc R . . . .
C4 C 0.4131(4) 0.4695(2) 0.6952(8) 0.038(4) Uani 1 1 d . U . . .
C5 C 0.4112(4) 0.4818(3) 0.7440(9) 0.048(5) Uani 1 1 d . U . . .
H5 H 0.4034 0.4951 0.7391 0.057 Uiso 1 1 calc R . . . .
C6 C 0.3663(5) 0.4195(3) 0.8405(9) 0.041(4) Uani 1 1 d . U . . .
C7 C 0.3334(5) 0.4332(3) 0.8335(10) 0.068(6) Uani 1 1 d . U . . .
H7A H 0.3222 0.4347 0.8734 0.102 Uiso 1 1 calc R . . . .
H7B H 0.3173 0.4270 0.8046 0.102 Uiso 1 1 calc R . . . .
H7C H 0.3403 0.4463 0.8181 0.102 Uiso 1 1 calc R . . . .
C8 C 0.5207(5) 0.4667(3) 0.7154(10) 0.053(5) Uani 1 1 d . U . . .
C9 C 0.4971(4) 0.4444(3) 0.6436(9) 0.045(5) Uani 1 1 d . U . . .
C10 C 0.5026(4) 0.4567(3) 0.5930(10) 0.049(5) Uani 1 1 d . U . . .
H10 H 0.4952 0.4530 0.5531 0.058 Uiso 1 1 calc R . . . .
C11 C 0.5193(5) 0.4742(3) 0.6040(11) 0.067(6) Uani 1 1 d . U . . .
H11 H 0.5256 0.4826 0.5709 0.080 Uiso 1 1 calc R . . . .
C12 C 0.5275(6) 0.4801(3) 0.6683(11) 0.068(6) Uani 1 1 d . U . . .
H12 H 0.5372 0.4927 0.6769 0.082 Uiso 1 1 calc R . . . .
C13 C 0.5401(4) 0.3912(2) 0.6640(7) 0.033(4) Uani 1 1 d . U . . .
C14 C 0.5704(4) 0.3794(3) 0.6440(9) 0.041(4) Uani 1 1 d . U . . .
H14 H 0.5678 0.3683 0.6174 0.049 Uiso 1 1 calc R . . . .
C15 C 0.6041(4) 0.3852(3) 0.6664(9) 0.047(5) Uani 1 1 d . U . . .
H15 H 0.6238 0.3776 0.6555 0.056 Uiso 1 1 calc R . . . .
C16 C 0.6075(4) 0.4016(3) 0.7031(9) 0.046(5) Uani 1 1 d . U . . .
H16 H 0.6296 0.4059 0.7157 0.056 Uiso 1 1 calc R . . . .
C17 C 0.5785(5) 0.4119(3) 0.7218(10) 0.056(5) Uani 1 1 d . U . . .
C18 C 0.5605(5) 0.4194(3) 0.5337(10) 0.049(5) Uani 1 1 d . U . . .
C19 C 0.3815(4) 0.3925(2) 0.7164(7) 0.029(4) Uani 1 1 d . U . . .
C20 C 0.3516(4) 0.3807(2) 0.7317(8) 0.032(4) Uani 1 1 d . U . . .
H20 H 0.3537 0.3683 0.7524 0.038 Uiso 1 1 calc R . . . .
C21 C 0.3209(4) 0.3879(2) 0.7155(8) 0.039(4) Uani 1 1 d . U . . .
H21 H 0.3011 0.3804 0.7260 0.047 Uiso 1 1 calc R . . . .
C22 C 0.3164(4) 0.4059(2) 0.6839(9) 0.041(4) Uani 1 1 d . U . . .
H22 H 0.2943 0.4110 0.6738 0.049 Uiso 1 1 calc R . . . .
C23 C 0.3467(4) 0.4155(2) 0.6686(7) 0.030(4) Uani 1 1 d . U . . .
C30 C 0.5958(7) 0.4285(4) 0.5234(16) 0.114(10) Uani 1 1 d . U . . .
H30A H 0.6068 0.4310 0.5629 0.171 Uiso 1 1 calc R . . . .
H30B H 0.5933 0.4411 0.5010 0.171 Uiso 1 1 calc R . . . .
H30C H 0.6100 0.4193 0.4995 0.171 Uiso 1 1 calc R . . . .
C1A C 0.4291(5) 0.4278(3) 0.5179(9) 0.041(4) Uani 1 1 d . U . . .
C2A C 0.4148(3) 0.4380(2) 0.4635(6) 0.070(6) Uani 1 1 d . U . . .
C3A C 0.3828(3) 0.44781(19) 0.4711(5) 0.040(4) Uani 1 1 d G U . . .
H3AB H 0.3710 0.4470 0.5090 0.048 Uiso 1 1 calc R . . . .
C4A C 0.3684(3) 0.4588(2) 0.4220(7) 0.086(7) Uani 1 1 d G U . . .
C5A C 0.3860(4) 0.4600(2) 0.3653(6) 0.105(9) Uani 1 1 d G U . . .
H5A H 0.3763 0.4674 0.3324 0.126 Uiso 1 1 calc R . . . .
C6A C 0.4181(4) 0.4502(3) 0.3577(6) 0.112(9) Uani 1 1 d DG U . . .
C7A C 0.4325(3) 0.4392(2) 0.4068(7) 0.080(7) Uani 1 1 d G U . . .
C8A C 0.3305(5) 0.4704(3) 0.4274(11) 0.087(7) Uani 1 1 d D U . . .
C9A C 0.3199(7) 0.4709(5) 0.4994(12) 0.138(12) Uani 1 1 d D U . . .
H9AA H 0.3161 0.4573 0.5140 0.207 Uiso 1 1 calc R . . . .
H9AB H 0.3384 0.4771 0.5232 0.207 Uiso 1 1 calc R . . . .
H9AC H 0.2987 0.4786 0.5045 0.207 Uiso 1 1 calc R . . . .
C10A C 0.3357(9) 0.4932(4) 0.4105(19) 0.174(15) Uani 1 1 d D U . . .
H10A H 0.3423 0.4944 0.3673 0.261 Uiso 1 1 calc R . . . .
H10B H 0.3142 0.5005 0.4175 0.261 Uiso 1 1 calc R . . . .
H10C H 0.3539 0.4989 0.4361 0.261 Uiso 1 1 calc R . . . .
C11A C 0.2993(6) 0.4588(4) 0.3906(15) 0.121(10) Uani 1 1 d D U . . .
H11A H 0.2982 0.4449 0.4043 0.181 Uiso 1 1 calc R . . . .
H11B H 0.2773 0.4654 0.3994 0.181 Uiso 1 1 calc R . . . .
H11C H 0.3038 0.4592 0.3466 0.181 Uiso 1 1 calc R . . . .
C12A C 0.4315(6) 0.4514(3) 0.2881(8) 0.188(18) Uani 1 1 d D U . . .
C13A C 0.4326(9) 0.4290(4) 0.2614(13) 0.22(2) Uani 1 1 d D U . . .
H13A H 0.4094 0.4233 0.2625 0.327 Uiso 1 1 calc R . . . .
H13B H 0.4409 0.4293 0.2191 0.327 Uiso 1 1 calc R . . . .
H13C H 0.4480 0.4209 0.2864 0.327 Uiso 1 1 calc R . . . .
C14A C 0.4690(6) 0.4611(5) 0.2870(14) 0.193(18) Uani 1 1 d D U . . .
H14A H 0.4846 0.4530 0.3119 0.290 Uiso 1 1 calc R . . . .
H14B H 0.4774 0.4615 0.2448 0.290 Uiso 1 1 calc R . . . .
H14C H 0.4679 0.4746 0.3035 0.290 Uiso 1 1 calc R . . . .
C15A C 0.4058(8) 0.4646(4) 0.2472(10) 0.175(16) Uani 1 1 d D U . . .
H15A H 0.3830 0.4583 0.2465 0.263 Uiso 1 1 calc R . . . .
H15B H 0.4147 0.4655 0.2053 0.263 Uiso 1 1 calc R . . . .
H15C H 0.4039 0.4780 0.2647 0.263 Uiso 1 1 calc R . . . .
C1B C 0.4793(4) 0.3600(2) 0.5305(8) 0.027(4) Uani 1 1 d . U . . .
C2B C 0.4797(3) 0.34528(13) 0.4816(4) 0.033(4) Uani 1 1 d . U . . .
C3B C 0.4826(3) 0.32461(14) 0.4942(4) 0.032(4) Uani 1 1 d G U . . .
C4B C 0.4837(3) 0.31072(11) 0.4453(5) 0.040(4) Uani 1 1 d G U . . .
C5B C 0.4819(3) 0.31749(15) 0.3839(4) 0.058(5) Uani 1 1 d G U . . .
H5B H 0.4826 0.3082 0.3512 0.070 Uiso 1 1 calc R . . . .
C6B C 0.4790(3) 0.33816(16) 0.3714(3) 0.053(5) Uani 1 1 d DG U . . .
C7B C 0.4779(3) 0.35206(12) 0.4203(5) 0.041(4) Uani 1 1 d G U . . .
H7BA H 0.4759 0.3659 0.4119 0.049 Uiso 1 1 calc R . . . .
C8B C 0.4880(5) 0.2878(3) 0.4572(10) 0.065(6) Uani 1 1 d D U . . .
C9B C 0.5215(6) 0.2847(3) 0.4916(11) 0.083(7) Uani 1 1 d D U . . .
H9BA H 0.5212 0.2925 0.5296 0.125 Uiso 1 1 calc R . . . .
H9BB H 0.5242 0.2705 0.5014 0.125 Uiso 1 1 calc R . . . .
H9BC H 0.5408 0.2890 0.4661 0.125 Uiso 1 1 calc R . . . .
C10B C 0.4564(6) 0.2796(4) 0.4971(12) 0.095(8) Uani 1 1 d D U . . .
H10D H 0.4349 0.2817 0.4746 0.143 Uiso 1 1 calc R . . . .
H10E H 0.4596 0.2654 0.5048 0.143 Uiso 1 1 calc R . . . .
H10F H 0.4555 0.2868 0.5361 0.143 Uiso 1 1 calc R . . . .
C11B C 0.4900(7) 0.2753(3) 0.3980(10) 0.084(7) Uani 1 1 d D U . . .
H11D H 0.4687 0.2770 0.3746 0.126 Uiso 1 1 calc R . . . .
H11E H 0.5096 0.2797 0.3733 0.126 Uiso 1 1 calc R . . . .
H11F H 0.4929 0.2612 0.4087 0.126 Uiso 1 1 calc R . . . .
C12B C 0.4768(5) 0.3446(2) 0.3011(6) 0.089(7) Uani 1 1 d D U . . .
C13B C 0.4762(8) 0.3684(2) 0.2960(11) 0.148(12) Uani 1 1 d D U . . .
H13D H 0.4749 0.3723 0.2528 0.221 Uiso 1 1 calc R . . . .
H13E H 0.4560 0.3736 0.3178 0.221 Uiso 1 1 calc R . . . .
H13F H 0.4971 0.3739 0.3142 0.221 Uiso 1 1 calc R . . . .
C14B C 0.5094(6) 0.3358(4) 0.2653(10) 0.148(12) Uani 1 1 d D U . . .
H14D H 0.5082 0.3397 0.2222 0.222 Uiso 1 1 calc R . . . .
H14E H 0.5306 0.3411 0.2835 0.222 Uiso 1 1 calc R . . . .
H14F H 0.5094 0.3213 0.2684 0.222 Uiso 1 1 calc R . . . .
C15B C 0.4418(6) 0.3359(4) 0.2725(11) 0.151(13) Uani 1 1 d D U . . .
H15D H 0.4402 0.3397 0.2294 0.227 Uiso 1 1 calc R . . . .
H15E H 0.4418 0.3213 0.2759 0.227 Uiso 1 1 calc R . . . .
H15F H 0.4221 0.3413 0.2949 0.227 Uiso 1 1 calc R . . . .
C1C C 0.5079(4) 0.3337(3) 0.7111(8) 0.036(4) Uani 1 1 d . U . . .
C2C C 0.5357(2) 0.31902(14) 0.7239(6) 0.036(4) Uani 1 1 d . U . . .
C3C C 0.5294(2) 0.29864(15) 0.7109(6) 0.042(4) Uani 1 1 d G U . . .
C4C C 0.5554(3) 0.28425(11) 0.7217(6) 0.062(6) Uani 1 1 d DG U . . .
C5C C 0.5877(2) 0.29025(15) 0.7455(6) 0.064(6) Uani 1 1 d G U . . .
H5C H 0.6052 0.2806 0.7527 0.076 Uiso 1 1 calc R . . . .
C6C C 0.5940(2) 0.31063(17) 0.7585(6) 0.059(5) Uani 1 1 d DG U . . .
C7C C 0.5680(2) 0.32502(12) 0.7477(6) 0.048(5) Uani 1 1 d G U . . .
H7CA H 0.5722 0.3387 0.7565 0.058 Uiso 1 1 calc R . . . .
C8C C 0.5486(4) 0.2610(2) 0.7106(9) 0.095(8) Uani 1 1 d D U . . .
C9C C 0.5828(6) 0.2490(3) 0.7310(16) 0.192(17) Uani 1 1 d D U . . .
H9CA H 0.5876 0.2517 0.7742 0.289 Uiso 1 1 calc R . . . .
H9CB H 0.5792 0.2347 0.7250 0.289 Uiso 1 1 calc R . . . .
H9CC H 0.6023 0.2534 0.7060 0.289 Uiso 1 1 calc R . . . .
C10C C 0.5405(8) 0.2567(4) 0.6403(9) 0.198(19) Uani 1 1 d D U . . .
H10G H 0.5600 0.2611 0.6152 0.296 Uiso 1 1 calc R . . . .
H10H H 0.5368 0.2424 0.6342 0.296 Uiso 1 1 calc R . . . .
H10I H 0.5198 0.2640 0.6282 0.296 Uiso 1 1 calc R . . . .
C11C C 0.5170(6) 0.2538(3) 0.7525(13) 0.135(12) Uani 1 1 d D U . . .
H11G H 0.5220 0.2568 0.7954 0.202 Uiso 1 1 calc R . . . .
H11H H 0.5136 0.2395 0.7475 0.202 Uiso 1 1 calc R . . . .
H11I H 0.4961 0.2609 0.7400 0.202 Uiso 1 1 calc R . . . .
C12C C 0.6305(4) 0.3175(3) 0.7859(8) 0.096(8) Uani 1 1 d D U . . .
C13C C 0.6606(4) 0.3046(4) 0.7557(12) 0.173(15) Uani 1 1 d D U . . .
H13G H 0.6568 0.2905 0.7642 0.259 Uiso 1 1 calc R . . . .
H13H H 0.6608 0.3068 0.7113 0.259 Uiso 1 1 calc R . . . .
H13I H 0.6828 0.3088 0.7729 0.259 Uiso 1 1 calc R . . . .
C14C C 0.6296(5) 0.3139(4) 0.8585(7) 0.104(9) Uani 1 1 d D U . . .
H14G H 0.6110 0.3218 0.8766 0.156 Uiso 1 1 calc R . . . .
H14H H 0.6255 0.2997 0.8668 0.156 Uiso 1 1 calc R . . . .
H14I H 0.6516 0.3179 0.8763 0.156 Uiso 1 1 calc R . . . .
C15C C 0.6371(7) 0.3405(3) 0.7714(13) 0.170(15) Uani 1 1 d D U . . .
H15G H 0.6297 0.3486 0.8064 0.254 Uiso 1 1 calc R . . . .
H15H H 0.6240 0.3444 0.7351 0.254 Uiso 1 1 calc R . . . .
H15I H 0.6617 0.3427 0.7640 0.254 Uiso 1 1 calc R . . . .
C1D C 0.4411(4) 0.3552(2) 0.8406(7) 0.025(3) Uani 1 1 d . U . . .
C2D C 0.4415(3) 0.33755(13) 0.8828(4) 0.035(4) Uani 1 1 d . U . . .
C3D C 0.4346(3) 0.31797(15) 0.8616(4) 0.038(4) Uani 1 1 d G U . . .
C4D C 0.4331(3) 0.30190(12) 0.9037(5) 0.060(5) Uani 1 1 d G U . . .
C5D C 0.4384(3) 0.30541(13) 0.9670(5) 0.050(5) Uani 1 1 d G U . . .
H5D H 0.4374 0.2947 0.9951 0.060 Uiso 1 1 calc R . . . .
C6D C 0.4453(3) 0.32498(16) 0.9882(3) 0.041(4) Uani 1 1 d DG U . . .
C7D C 0.4468(3) 0.34105(12) 0.9461(4) 0.038(4) Uani 1 1 d G U . . .
H7D H 0.4514 0.3542 0.9603 0.045 Uiso 1 1 calc R . . . .
C8D C 0.4253(5) 0.2796(3) 0.8807(10) 0.069(6) Uani 1 1 d D U . . .
C9D C 0.4552(6) 0.2729(4) 0.8389(12) 0.095(8) Uani 1 1 d D U . . .
H9DA H 0.4561 0.2814 0.8026 0.143 Uiso 1 1 calc R . . . .
H9DB H 0.4770 0.2739 0.8612 0.143 Uiso 1 1 calc R . . . .
H9DC H 0.4515 0.2590 0.8263 0.143 Uiso 1 1 calc R . . . .
C10D C 0.3869(6) 0.2813(4) 0.8528(13) 0.110(10) Uani 1 1 d D U . . .
H10J H 0.3710 0.2857 0.8849 0.165 Uiso 1 1 calc R . . . .
H10K H 0.3868 0.2909 0.8192 0.165 Uiso 1 1 calc R . . . .
H10L H 0.3796 0.2682 0.8376 0.165 Uiso 1 1 calc R . . . .
C11D C 0.4264(7) 0.2648(3) 0.9375(11) 0.094(8) Uani 1 1 d D U . . .
H11J H 0.4080 0.2683 0.9662 0.140 Uiso 1 1 calc R . . . .
H11K H 0.4232 0.2511 0.9232 0.140 Uiso 1 1 calc R . . . .
H11L H 0.4487 0.2660 0.9582 0.140 Uiso 1 1 calc R . . . .
C12D C 0.4605(4) 0.3312(2) 1.0571(9) 0.091(8) Uani 1 1 d D U . . .
C13D C 0.4407(5) 0.3502(3) 1.0806(9) 0.096(8) Uani 1 1 d D U . . .
H13J H 0.4158 0.3477 1.0790 0.144 Uiso 1 1 calc R . . . .
H13K H 0.4475 0.3530 1.1228 0.144 Uiso 1 1 calc R . . . .
H13L H 0.4463 0.3616 1.0545 0.144 Uiso 1 1 calc R . . . .
C14D C 0.4489(7) 0.3120(3) 1.0997(8) 0.136(12) Uani 1 1 d D U . . .
H14J H 0.4587 0.3135 1.1408 0.204 Uiso 1 1 calc R . . . .
H14K H 0.4575 0.2997 1.0811 0.204 Uiso 1 1 calc R . . . .
H14L H 0.4238 0.3115 1.1024 0.204 Uiso 1 1 calc R . . . .
C15D C 0.5002(4) 0.3321(4) 1.0561(10) 0.112(10) Uani 1 1 d D U . . .
H15J H 0.5093 0.3194 1.0406 0.168 Uiso 1 1 calc R . . . .
H15K H 0.5077 0.3429 1.0293 0.168 Uiso 1 1 calc R . . . .
H15L H 0.5088 0.3344 1.0976 0.168 Uiso 1 1 calc R . . . .
C1E C 0.4963(4) 0.4194(2) 0.8782(8) 0.035(4) Uani 1 1 d . U . . .
C2E C 0.5146(3) 0.42212(18) 0.9396(5) 0.046(4) Uani 1 1 d . U . . .
C3E C 0.5049(3) 0.41166(17) 0.9932(6) 0.050(5) Uani 1 1 d G U . . .
C4E C 0.5237(3) 0.4143(2) 1.0482(5) 0.069(6) Uani 1 1 d G U . . .
C5E C 0.5523(3) 0.4275(2) 1.0495(6) 0.090(8) Uani 1 1 d G U . . .
H5E H 0.5649 0.4293 1.0863 0.108 Uiso 1 1 calc R . . . .
C6E C 0.5620(3) 0.4380(2) 0.9959(7) 0.092(8) Uani 1 1 d DG U . . .
C7E C 0.5432(3) 0.43527(19) 0.9409(6) 0.070(6) Uani 1 1 d G U . . .
H7E H 0.5497 0.4423 0.9050 0.083 Uiso 1 1 calc R . . . .
C8E C 0.5183(5) 0.4044(3) 1.1086(10) 0.071(6) Uani 1 1 d D U . . .
C9E C 0.5418(7) 0.4117(5) 1.1639(12) 0.120(11) Uani 1 1 d D U . . .
H9EA H 0.5360 0.4042 1.2009 0.179 Uiso 1 1 calc R . . . .
H9EB H 0.5661 0.4096 1.1537 0.179 Uiso 1 1 calc R . . . .
H9EC H 0.5378 0.4259 1.1712 0.179 Uiso 1 1 calc R . . . .
C10E C 0.4785(6) 0.4069(4) 1.1320(13) 0.105(9) Uani 1 1 d D U . . .
H10M H 0.4757 0.4002 1.1715 0.157 Uiso 1 1 calc R . . . .
H10N H 0.4730 0.4211 1.1363 0.157 Uiso 1 1 calc R . . . .
H10O H 0.4629 0.4008 1.1020 0.157 Uiso 1 1 calc R . . . .
C11E C 0.5280(8) 0.3814(4) 1.0936(15) 0.132(12) Uani 1 1 d D U . . .
H11M H 0.5254 0.3734 1.1306 0.198 Uiso 1 1 calc R . . . .
H11N H 0.5127 0.3764 1.0616 0.198 Uiso 1 1 calc R . . . .
H11O H 0.5519 0.3807 1.0794 0.198 Uiso 1 1 calc R . . . .
C12E C 0.5926(5) 0.4540(3) 0.9911(10) 0.160(10) Uani 1 1 d D U . . .
C13E C 0.6050(7) 0.4602(5) 1.0583(12) 0.192(14) Uani 1 1 d D U . . .
H13M H 0.6131 0.4483 1.0803 0.288 Uiso 1 1 calc R . . . .
H13N H 0.6238 0.4699 1.0552 0.288 Uiso 1 1 calc R . . . .
H13O H 0.5858 0.4662 1.0807 0.288 Uiso 1 1 calc R . . . .
C14E C 0.5794(8) 0.4732(3) 0.9550(16) 0.214(14) Uani 1 1 d D U . . .
H14M H 0.5718 0.4694 0.9139 0.320 Uiso 1 1 calc R . . . .
H14N H 0.5601 0.4792 0.9772 0.320 Uiso 1 1 calc R . . . .
H14O H 0.5981 0.4829 0.9517 0.320 Uiso 1 1 calc R . . . .
C15E C 0.6243(5) 0.4443(5) 0.9545(15) 0.183(13) Uani 1 1 d D U . . .
H15M H 0.6325 0.4325 0.9763 0.275 Uiso 1 1 calc R . . . .
H15N H 0.6167 0.4405 0.9133 0.275 Uiso 1 1 calc R . . . .
H15O H 0.6429 0.4541 0.9513 0.275 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O1 2.359(9) . ?
Dy1 O2 2.329(10) . ?
Dy1 O3 2.398(10) . ?
Dy1 O6 2.420(10) . ?
Dy1 O7 2.413(10) . ?
Dy1 O2B 2.442(10) . ?
Dy1 O1C 2.626(10) . ?
Dy1 O2C 2.433(10) . ?
Dy1 O1D 2.364(11) . ?
Ni2 O2 1.978(10) . ?
Ni2 O5 2.071(11) . ?
Ni2 O6 2.054(10) . ?
Ni2 O2D 1.993(10) . ?
Ni2 O2E 1.999(11) . ?
Ni2 N4 2.091(15) . ?
Ni3 O1 2.009(9) . ?
Ni3 O4 2.038(11) . ?
Ni3 O7 2.049(11) . ?
Ni3 O1A 2.072(11) . ?
Ni3 O1B 2.037(10) . ?
Ni3 N3 2.092(14) . ?
Ni4 O1 2.024(9) . ?
Ni4 O4 2.108(10) . ?
Ni4 O5 2.236(12) . ?
Ni4 O2A 2.018(11) . ?
Ni4 N1 2.135(13) . ?
Ni4 N6 2.099(12) . ?
Ni5 O2 2.043(10) . ?
Ni5 O4 2.303(12) . ?
Ni5 O5 2.107(10) . ?
Ni5 O1E 1.997(12) . ?
Ni5 N2 2.105(12) . ?
Ni5 N5 2.103(15) . ?
O4 C9 1.37(2) . ?
O5 C1 1.34(2) . ?
O6 C19 1.338(18) . ?
O7 C13 1.247(17) . ?
O1A C1A 1.27(2) . ?
O2A C1A 1.21(2) . ?
O3A C7A 1.329(19) . ?
O1B C1B 1.307(17) . ?
O2B C1B 1.218(18) . ?
O3B C3B 1.344(14) . ?
O1C C1C 1.225(18) . ?
O2C C1C 1.286(19) . ?
O3C C3C 1.246(18) . ?
O1D C1D 1.286(18) . ?
O2D C1D 1.249(17) . ?
O3D C3D 1.343(14) . ?
O1E C1E 1.24(2) . ?
O2E C1E 1.303(18) . ?
O3E C3E 1.261(14) . ?
Cl1 C23 1.768(14) . ?
Cl2 C4 1.738(18) . ?
Cl3 C8 1.69(2) . ?
Cl4 C17 1.74(2) . ?
N1 C1 1.33(2) . ?
N1 C4 1.328(19) . ?
N2 C13 1.380(19) . ?
N2 C17 1.35(2) . ?
N3 C18 1.107(19) . ?
N4 C6 1.096(19) . ?
N5 C8 1.34(2) . ?
N5 C9 1.39(2) . ?
N6 C19 1.33(2) . ?
N6 C23 1.332(18) . ?
C1 C3 1.46(2) . ?
C2 C3 1.33(2) . ?
C2 C5 1.42(3) . ?
C4 C5 1.32(2) . ?
C6 C7 1.55(2) . ?
C8 C12 1.36(3) . ?
C9 C10 1.37(3) . ?
C10 C11 1.34(3) . ?
C11 C12 1.47(3) . ?
C13 C14 1.46(2) . ?
C14 C15 1.42(2) . ?
C15 C16 1.34(2) . ?
C16 C17 1.36(2) . ?
C18 C30 1.49(3) . ?
C19 C20 1.42(2) . ?
C20 C21 1.31(2) . ?
C21 C22 1.37(2) . ?
C22 C23 1.36(2) . ?
C1A C2A 1.45(2) . ?
C2A C3A 1.3900 . ?
C2A C7A 1.3900 . ?
C3A C4A 1.3900 . ?
C4A C5A 1.3900 . ?
C4A C8A 1.63(2) . ?
C5A C6A 1.3900 . ?
C6A C7A 1.3900 . ?
C6A C12A 1.578(13) . ?
C8A C9A 1.60(2) . ?
C8A C10A 1.56(2) . ?
C8A C11A 1.62(2) . ?
C12A C13A 1.579(13) . ?
C12A C14A 1.563(13) . ?
C12A C15A 1.576(13) . ?
C1B C2B 1.425(17) . ?
C2B C3B 1.3900 . ?
C2B C7B 1.3900 . ?
C3B C4B 1.3900 . ?
C4B C5B 1.3900 . ?
C4B C8B 1.54(2) . ?
C5B C6B 1.3900 . ?
C6B C7B 1.3900 . ?
C6B C12B 1.566(12) . ?
C8B C9B 1.49(3) . ?
C8B C10B 1.57(3) . ?
C8B C11B 1.52(3) . ?
C12B C13B 1.572(13) . ?
C12B C14B 1.567(13) . ?
C12B C15B 1.575(13) . ?
C1C C2C 1.458(17) . ?
C2C C3C 1.3900 . ?
C2C C7C 1.3900 . ?
C3C C4C 1.3900 . ?
C4C C5C 1.3900 . ?
C4C C8C 1.572(12) . ?
C5C C6C 1.3900 . ?
C6C C7C 1.3900 . ?
C6C C12C 1.571(12) . ?
C8C C9C 1.582(13) . ?
C8C C10C 1.562(13) . ?
C8C C11C 1.571(13) . ?
C12C C13C 1.565(13) . ?
C12C C14C 1.573(13) . ?
C12C C15C 1.569(13) . ?
C1D C2D 1.473(17) . ?
C2D C3D 1.3900 . ?
C2D C7D 1.3900 . ?
C3D C4D 1.3900 . ?
C4D C5D 1.3900 . ?
C4D C8D 1.573(19) . ?
C5D C6D 1.3900 . ?
C6D C7D 1.3900 . ?
C6D C12D 1.64(2) . ?
C8D C9D 1.52(2) . ?
C8D C10D 1.59(2) . ?
C8D C11D 1.56(2) . ?
C12D C13D 1.542(13) . ?
C12D C14D 1.616(12) . ?
C12D C15D 1.512(13) . ?
C1E C2E 1.498(19) . ?
C2E C3E 1.3900 . ?
C2E C7E 1.3900 . ?
C3E C4E 1.3900 . ?
C4E C5E 1.3900 . ?
C4E C8E 1.47(2) . ?
C5E C6E 1.3900 . ?
C6E C7E 1.3900 . ?
C6E C12E 1.572(13) . ?
C8E C9E 1.56(2) . ?
C8E C10E 1.61(2) . ?
C8E C11E 1.59(2) . ?
C12E C13E 1.571(12) . ?
C12E C14E 1.569(13) . ?
C12E C15E 1.573(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Dy1 O3 83.7(4) . . ?
O1 Dy1 O6 70.2(3) . . ?
O1 Dy1 O7 68.6(3) . . ?
O1 Dy1 O2B 75.5(3) . . ?
O1 Dy1 O1C 140.3(4) . . ?
O1 Dy1 O2C 140.7(3) . . ?
O1 Dy1 O1D 141.1(3) . . ?
O2 Dy1 O1 93.4(3) . . ?
O2 Dy1 O3 140.7(3) . . ?
O2 Dy1 O6 68.0(3) . . ?
O2 Dy1 O7 72.2(3) . . ?
O2 Dy1 O2B 143.6(3) . . ?
O2 Dy1 O1C 123.3(4) . . ?
O2 Dy1 O2C 77.3(4) . . ?
O2 Dy1 O1D 77.9(4) . . ?
O3 Dy1 O6 74.3(3) . . ?
O3 Dy1 O7 139.6(4) . . ?
O3 Dy1 O2B 73.5(3) . . ?
O3 Dy1 O1C 76.8(3) . . ?
O3 Dy1 O2C 127.1(4) . . ?
O6 Dy1 O2B 134.8(3) . . ?
O6 Dy1 O1C 133.9(3) . . ?
O6 Dy1 O2C 135.5(4) . . ?
O7 Dy1 O6 119.4(3) . . ?
O7 Dy1 O2B 71.5(3) . . ?
O7 Dy1 O1C 105.9(3) . . ?
O7 Dy1 O2C 72.2(3) . . ?
O2B Dy1 O1C 65.9(3) . . ?
O2C Dy1 O2B 89.5(4) . . ?
O2C Dy1 O1C 50.8(4) . . ?
O1D Dy1 O3 80.1(4) . . ?
O1D Dy1 O6 71.4(3) . . ?
O1D Dy1 O7 139.4(4) . . ?
O1D Dy1 O2B 131.4(3) . . ?
O1D Dy1 O1C 68.8(4) . . ?
O1D Dy1 O2C 74.9(4) . . ?
O2 Ni2 Dy1 40.7(3) . . ?
O2 Ni2 O5 79.2(4) . . ?
O2 Ni2 O6 82.4(4) . . ?
O2 Ni2 O2D 93.9(4) . . ?
O2 Ni2 O2E 93.6(4) . . ?
O2 Ni2 N4 166.6(5) . . ?
O5 Ni2 Dy1 89.1(3) . . ?
O5 Ni2 N4 88.9(4) . . ?
O6 Ni2 Dy1 43.8(3) . . ?
O6 Ni2 O5 84.0(4) . . ?
O6 Ni2 N4 90.4(5) . . ?
O2D Ni2 Dy1 84.8(3) . . ?
O2D Ni2 O5 173.0(4) . . ?
O2D Ni2 O6 93.9(4) . . ?
O2D Ni2 O2E 87.0(4) . . ?
O2D Ni2 N4 97.8(4) . . ?
O2E Ni2 Dy1 132.4(3) . . ?
O2E Ni2 O5 94.6(4) . . ?
O2E Ni2 O6 175.9(4) . . ?
O2E Ni2 N4 93.4(5) . . ?
N4 Ni2 Dy1 134.1(4) . . ?
O1 Ni3 Dy1 41.5(3) . . ?
O1 Ni3 O4 80.2(4) . . ?
O1 Ni3 O7 83.0(4) . . ?
O1 Ni3 O1A 94.3(4) . . ?
O1 Ni3 O1B 94.7(4) . . ?
O1 Ni3 N3 171.5(5) . . ?
O4 Ni3 Dy1 90.1(3) . . ?
O4 Ni3 O7 85.7(4) . . ?
O4 Ni3 O1A 91.4(5) . . ?
O4 Ni3 O1B 174.9(4) . . ?
O4 Ni3 N3 92.9(5) . . ?
O7 Ni3 Dy1 43.3(3) . . ?
O7 Ni3 O1A 176.4(4) . . ?
O7 Ni3 N3 91.6(5) . . ?
O1A Ni3 Dy1 134.5(3) . . ?
O1A Ni3 N3 90.8(5) . . ?
O1B Ni3 Dy1 86.5(3) . . ?
O1B Ni3 O7 94.4(4) . . ?
O1B Ni3 O1A 88.2(4) . . ?
O1B Ni3 N3 92.2(5) . . ?
N3 Ni3 Dy1 134.5(4) . . ?
O1 Ni4 O4 78.2(4) . . ?
O1 Ni4 O5 109.2(4) . . ?
O1 Ni4 N1 168.2(4) . . ?
O1 Ni4 N6 90.9(4) . . ?
O4 Ni4 O5 82.4(4) . . ?
O4 Ni4 N1 92.7(4) . . ?
O2A Ni4 O1 89.1(4) . . ?
O2A Ni4 O4 93.6(4) . . ?
O2A Ni4 O5 159.9(4) . . ?
O2A Ni4 N1 99.0(5) . . ?
O2A Ni4 N6 99.1(5) . . ?
N1 Ni4 O5 61.6(4) . . ?
N6 Ni4 O4 163.2(5) . . ?
N6 Ni4 O5 89.2(5) . . ?
N6 Ni4 N1 96.1(5) . . ?
O2 Ni5 O4 108.2(4) . . ?
O2 Ni5 O5 76.9(4) . . ?
O2 Ni5 N2 91.7(4) . . ?
O2 Ni5 N5 166.7(5) . . ?
O5 Ni5 O4 80.9(4) . . ?
O1E Ni5 O2 91.3(5) . . ?
O1E Ni5 O4 157.9(4) . . ?
O1E Ni5 O5 94.1(4) . . ?
O1E Ni5 N2 102.6(5) . . ?
O1E Ni5 N5 97.5(6) . . ?
N2 Ni5 O4 87.5(4) . . ?
N2 Ni5 O5 160.1(4) . . ?
N5 Ni5 O4 61.5(5) . . ?
N5 Ni5 O5 92.5(5) . . ?
N5 Ni5 N2 96.0(5) . . ?
Ni3 O1 Dy1 104.2(4) . . ?
Ni3 O1 Ni4 98.1(4) . . ?
Ni4 O1 Dy1 120.7(5) . . ?
Ni2 O2 Dy1 105.7(4) . . ?
Ni2 O2 Ni5 99.2(5) . . ?
Ni5 O2 Dy1 121.3(5) . . ?
Ni3 O4 Ni4 94.6(4) . . ?
Ni3 O4 Ni5 118.3(5) . . ?
Ni4 O4 Ni5 95.3(4) . . ?
C9 O4 Ni3 133.1(10) . . ?
C9 O4 Ni4 121.4(10) . . ?
C9 O4 Ni5 89.4(10) . . ?
Ni2 O5 Ni4 118.9(5) . . ?
Ni2 O5 Ni5 94.3(4) . . ?
Ni5 O5 Ni4 97.4(4) . . ?
C1 O5 Ni2 134.1(10) . . ?
C1 O5 Ni4 89.1(10) . . ?
C1 O5 Ni5 119.0(9) . . ?
Ni2 O6 Dy1 100.2(4) . . ?
C19 O6 Dy1 134.3(9) . . ?
C19 O6 Ni2 123.4(9) . . ?
Ni3 O7 Dy1 101.1(4) . . ?
C13 O7 Dy1 135.0(10) . . ?
C13 O7 Ni3 121.6(10) . . ?
C1A O1A Ni3 125.0(11) . . ?
C1A O2A Ni4 131.7(10) . . ?
C1B O1B Ni3 124.6(10) . . ?
C1B O2B Dy1 143.5(10) . . ?
C1C O1C Dy1 90.7(9) . . ?
C1C O2C Dy1 98.2(9) . . ?
C1D O1D Dy1 139.5(10) . . ?
C1D O2D Ni2 127.1(9) . . ?
C1E O1E Ni5 129.5(10) . . ?
C1E O2E Ni2 126.0(10) . . ?
C1 N1 Ni4 93.7(11) . . ?
C4 N1 Ni4 146.1(12) . . ?
C4 N1 C1 120.1(15) . . ?
C13 N2 Ni5 113.1(9) . . ?
C17 N2 Ni5 127.5(11) . . ?
C17 N2 C13 119.0(14) . . ?
C18 N3 Ni3 168.4(16) . . ?
C6 N4 Ni2 155.8(13) . . ?
C8 N5 Ni5 144.8(15) . . ?
C8 N5 C9 115.5(16) . . ?
C9 N5 Ni5 97.3(11) . . ?
C19 N6 Ni4 114.0(9) . . ?
C23 N6 Ni4 129.5(10) . . ?
C23 N6 C19 115.9(12) . . ?
O5 C1 C3 123.5(17) . . ?
N1 C1 O5 114.6(16) . . ?
N1 C1 C3 121.5(16) . . ?
C3 C2 C5 120.8(17) . . ?
C2 C3 C1 115.8(17) . . ?
N1 C4 Cl2 116.2(13) . . ?
C5 C4 Cl2 121.8(13) . . ?
C5 C4 N1 122.0(17) . . ?
C4 C5 C2 119.7(16) . . ?
N4 C6 C7 175.4(19) . . ?
N5 C8 Cl3 117.5(16) . . ?
N5 C8 C12 122(2) . . ?
C12 C8 Cl3 119.9(16) . . ?
O4 C9 N5 110.0(15) . . ?
O4 C9 C10 123.1(18) . . ?
C10 C9 N5 126.9(17) . . ?
C11 C10 C9 116(2) . . ?
C10 C11 C12 120(2) . . ?
C8 C12 C11 119.1(19) . . ?
O7 C13 N2 121.1(13) . . ?
O7 C13 C14 120.4(15) . . ?
N2 C13 C14 118.5(13) . . ?
C15 C14 C13 118.2(16) . . ?
C16 C15 C14 120.0(16) . . ?
C15 C16 C17 119.9(17) . . ?
N2 C17 Cl4 116.1(13) . . ?
N2 C17 C16 124.2(18) . . ?
C16 C17 Cl4 119.7(14) . . ?
N3 C18 C30 178(2) . . ?
O6 C19 C20 119.1(14) . . ?
N6 C19 O6 118.9(12) . . ?
N6 C19 C20 122.0(14) . . ?
C21 C20 C19 117.6(15) . . ?
C20 C21 C22 123.6(15) . . ?
C23 C22 C21 114.5(14) . . ?
N6 C23 Cl1 115.4(11) . . ?
N6 C23 C22 126.4(14) . . ?
C22 C23 Cl1 117.7(11) . . ?
O1A C1A C2A 114.8(16) . . ?
O2A C1A O1A 126.0(16) . . ?
O2A C1A C2A 118.5(15) . . ?
C3A C2A C1A 116.7(12) . . ?
C3A C2A C7A 120.0 . . ?
C7A C2A C1A 123.2(12) . . ?
C4A C3A C2A 120.0 . . ?
C3A C4A C5A 120.0 . . ?
C3A C4A C8A 122.6(12) . . ?
C5A C4A C8A 117.4(12) . . ?
C6A C5A C4A 120.0 . . ?
C5A C6A C7A 120.0 . . ?
C5A C6A C12A 112.0(11) . . ?
C7A C6A C12A 127.7(11) . . ?
O3A C7A C2A 117.4(14) . . ?
O3A C7A C6A 122.6(14) . . ?
C6A C7A C2A 120.0 . . ?
C9A C8A C4A 107.5(16) . . ?
C9A C8A C11A 107(2) . . ?
C10A C8A C4A 108.8(19) . . ?
C10A C8A C9A 104(2) . . ?
C10A C8A C11A 116(2) . . ?
C11A C8A C4A 113.2(17) . . ?
C6A C12A C13A 107.8(10) . . ?
C14A C12A C6A 109.3(11) . . ?
C14A C12A C13A 110.6(11) . . ?
C14A C12A C15A 109.6(11) . . ?
C15A C12A C6A 110.4(11) . . ?
C15A C12A C13A 109.1(11) . . ?
O1B C1B C2B 117.0(13) . . ?
O2B C1B O1B 122.3(14) . . ?
O2B C1B C2B 120.7(13) . . ?
C3B C2B C1B 121.5(9) . . ?
C3B C2B C7B 120.0 . . ?
C7B C2B C1B 118.5(9) . . ?
O3B C3B C2B 120.4(8) . . ?
O3B C3B C4B 119.6(8) . . ?
C4B C3B C2B 120.0 . . ?
C3B C4B C5B 120.0 . . ?
C3B C4B C8B 121.5(10) . . ?
C5B C4B C8B 118.5(10) . . ?
C6B C5B C4B 120.0 . . ?
C5B C6B C7B 120.0 . . ?
C5B C6B C12B 116.9(8) . . ?
C7B C6B C12B 123.1(8) . . ?
C6B C7B C2B 120.0 . . ?
C4B C8B C10B 110.2(15) . . ?
C9B C8B C4B 108.2(16) . . ?
C9B C8B C10B 109.9(19) . . ?
C9B C8B C11B 107.2(18) . . ?
C11B C8B C4B 113.6(16) . . ?
C11B C8B C10B 107.7(18) . . ?
C6B C12B C13B 109.6(10) . . ?
C6B C12B C14B 109.3(10) . . ?
C6B C12B C15B 108.6(10) . . ?
C13B C12B C15B 108.7(10) . . ?
C14B C12B C13B 110.2(10) . . ?
C14B C12B C15B 110.4(10) . . ?
O1C C1C Dy1 64.5(8) . . ?
O1C C1C O2C 120.3(14) . . ?
O1C C1C C2C 124.4(14) . . ?
O2C C1C Dy1 55.8(8) . . ?
O2C C1C C2C 115.2(13) . . ?
C2C C1C Dy1 170.8(11) . . ?
C3C C2C C1C 118.5(9) . . ?
C3C C2C C7C 120.0 . . ?
C7C C2C C1C 121.5(9) . . ?
O3C C3C C2C 123.3(11) . . ?
O3C C3C C4C 116.6(11) . . ?
C2C C3C C4C 120.0 . . ?
C3C C4C C5C 120.0 . . ?
C3C C4C C8C 121.4(9) . . ?
C5C C4C C8C 118.6(9) . . ?
C6C C5C C4C 120.0 . . ?
C5C C6C C7C 120.0 . . ?
C5C C6C C12C 120.2(8) . . ?
C7C C6C C12C 119.8(8) . . ?
C6C C7C C2C 120.0 . . ?
C4C C8C C9C 107.8(10) . . ?
C10C C8C C4C 110.5(10) . . ?
C10C C8C C9C 109.9(10) . . ?
C10C C8C C11C 110.2(10) . . ?
C11C C8C C4C 109.3(10) . . ?
C11C C8C C9C 109.0(10) . . ?
C6C C12C C14C 107.8(10) . . ?
C13C C12C C6C 109.8(10) . . ?
C13C C12C C14C 110.1(10) . . ?
C13C C12C C15C 108.8(10) . . ?
C15C C12C C6C 110.2(10) . . ?
C15C C12C C14C 110.1(10) . . ?
O1D C1D C2D 115.8(13) . . ?
O2D C1D O1D 123.0(14) . . ?
O2D C1D C2D 121.2(13) . . ?
C3D C2D C1D 121.9(9) . . ?
C3D C2D C7D 120.0 . . ?
C7D C2D C1D 118.0(9) . . ?
O3D C3D C2D 120.5(9) . . ?
O3D C3D C4D 119.5(9) . . ?
C2D C3D C4D 120.0 . . ?
C3D C4D C8D 120.9(10) . . ?
C5D C4D C3D 120.0 . . ?
C5D C4D C8D 119.1(10) . . ?
C6D C5D C4D 120.0 . . ?
C5D C6D C7D 120.0 . . ?
C5D C6D C12D 126.3(8) . . ?
C7D C6D C12D 112.3(8) . . ?
C6D C7D C2D 120.0 . . ?
C4D C8D C10D 103.1(15) . . ?
C9D C8D C4D 108.5(15) . . ?
C9D C8D C10D 119.4(19) . . ?
C9D C8D C11D 105.0(17) . . ?
C11D C8D C4D 109.4(15) . . ?
C11D C8D C10D 111.1(16) . . ?
C13D C12D C6D 108.8(11) . . ?
C13D C12D C14D 108.3(11) . . ?
C14D C12D C6D 102.5(11) . . ?
C15D C12D C6D 110.5(11) . . ?
C15D C12D C13D 117.7(13) . . ?
C15D C12D C14D 108.1(11) . . ?
O1E C1E O2E 126.6(15) . . ?
O1E C1E C2E 119.7(13) . . ?
O2E C1E C2E 113.7(14) . . ?
C3E C2E C1E 122.8(10) . . ?
C3E C2E C7E 120.0 . . ?
C7E C2E C1E 117.1(10) . . ?
O3E C3E C2E 121.9(11) . . ?
O3E C3E C4E 117.9(11) . . ?
C4E C3E C2E 120.0 . . ?
C3E C4E C5E 120.0 . . ?
C3E C4E C8E 128.3(11) . . ?
C5E C4E C8E 111.7(11) . . ?
C6E C5E C4E 120.0 . . ?
C5E C6E C7E 120.0 . . ?
C5E C6E C12E 125.6(10) . . ?
C7E C6E C12E 114.3(10) . . ?
C6E C7E C2E 120.0 . . ?
C4E C8E C9E 116.9(18) . . ?
C4E C8E C10E 111.2(17) . . ?
C4E C8E C11E 102.3(18) . . ?
C9E C8E C10E 105.9(18) . . ?
C9E C8E C11E 108(2) . . ?
C11E C8E C10E 112.3(18) . . ?
C6E C12E C15E 109.3(10) . . ?
C13E C12E C6E 109.8(10) . . ?
C13E C12E C15E 109.3(11) . . ?
C14E C12E C6E 109.6(10) . . ?
C14E C12E C13E 109.8(11) . . ?
C14E C12E C15E 109.0(11) . . ?

_smtbx_masks_special_details     
;
A solvent mask was applied, voids (1 large and 16 small voids) of 17403 A^3 
per unit cell with 9810 electrons was found. This results in 1H2O, 20 MeOH and 
2 MeCN per formula unit, a total of 6560 electrons per unit cell. 

;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.179 -0.915 -0.701 16908.5 9660.7 '320 MeOH, 32 MeCN'
2 0.019 0.205 0.224 8.8 0.0 ?
3 -0.019 0.295 0.724 8.8 0.0 ?
4 0.019 0.705 0.724 8.8 0.0 ?
5 -0.019 0.795 0.224 8.8 0.0 ?
6 0.118 0.230 0.080 33.9 9.0 ' 1 H2O'
7 0.118 0.730 0.580 33.9 9.0 ' 1 H2O'
8 0.132 0.480 0.330 33.9 9.2 ' 1 H2O'
9 0.132 0.980 0.830 33.9 9.2 ' 1 H2O'
10 0.231 0.455 0.474 8.8 0.0 ?
11 0.231 0.955 0.974 8.8 0.0 ?
12 0.269 0.045 0.474 8.8 0.0 ?
13 0.269 0.545 0.974 8.8 0.0 ?
14 0.368 0.020 0.330 33.9 9.0 ' 1 H2O'
15 0.368 0.520 0.830 33.9 9.0 ' 1 H2O'
16 0.382 0.270 0.080 33.9 9.1 ' 1 H2O'
17 0.382 0.770 0.580 33.9 9.1 ' 1 H2O'
18 0.481 0.295 0.224 8.8 0.0 ?
19 0.481 0.795 0.724 8.8 0.0 ?
20 0.519 0.205 0.724 8.8 0.0 ?
21 0.519 0.705 0.224 8.8 0.0 ?
22 0.618 0.230 0.580 33.9 9.0 ' 1 H2O'
23 0.618 0.730 0.080 33.9 9.0 ' 1 H2O'
24 0.632 0.480 0.830 33.9 9.1 ' 1 H2O'
25 0.632 0.980 0.330 33.9 9.1 ' 1 H2O'
26 0.731 0.455 0.974 8.8 0.0 ?
27 0.731 0.955 0.474 8.8 0.0 ?
28 0.769 0.045 0.974 8.8 0.0 ?
29 0.769 0.545 0.474 8.8 0.0 ?
30 0.868 0.020 0.830 33.9 9.0 ' 1 H2O'
31 0.868 0.520 0.330 33.9 9.0 ' 1 H2O'
32 0.882 0.270 0.580 33.9 9.1 ' 1 H2O'
33 0.882 0.770 0.080 33.9 9.1 ' 1 H2O'


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_lr087_0m
_database_code_depnum_ccdc_archive 'CCDC 1878760'
loop_
_audit_author_name
_audit_author_address
'E. Carolina Sanudo'
;Universitat de Barcelona
Spain
;
_audit_update_record             
;
2019-07-16 deposited with the CCDC.	2019-07-19 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT220_lr087_0m            
;
PROBLEM: Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range        9.0 Ratio
RESPONSE: The molecule contains free rotating tert-butyl groups in the SALO ligands that cause this.
;
_vrf_PLAT230_lr087_0m            
;
PROBLEM: Hirshfeld Test Diff for    O2S      --C3S      .       13.0 s.u.
RESPONSE: Disordered crystallization solvent, close to the VdW surface of the molecule.
;
_vrf_PLAT234_lr087_0m            
;
PROBLEM: Large Hirshfeld Difference C8E      --C10E     .       0.27 Ang.
RESPONSE: Part of a disordered tert-butyl group of the SALO ligands. C10E is one of the free rotating methyl groups.
;
# Added during the CSD deposition process: Tuesday 16 July 2019 11:06 AM
# end Validation Reply Form

_audit_creation_date             2019-07-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C98 H125 Cl4 Co4 La N5 O23, C H4 O, [+ solvent]'
_chemical_formula_sum            'C99 H129 Cl4 Co4 La N5 O24 [+ solvent]'
_chemical_formula_weight         2289.49
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0020 0.0017 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N -0.0031 0.0035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O -0.0041 0.0065 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   20.3125(12)
_cell_length_b                   33.4255(19)
_cell_length_c                   21.1033(12)
_cell_angle_alpha                90
_cell_angle_beta                 115.075(3)
_cell_angle_gamma                90
_cell_volume                     12977.8(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9451
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.14
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.966
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5073
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4732
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0667
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            155647
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.773
_diffrn_reflns_theta_max         24.773
_diffrn_reflns_theta_min         1.932
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17553
_reflns_number_total             22186
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         1.418
_refine_diff_density_min         -1.095
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1286
_refine_ls_number_reflns         22186
_refine_ls_number_restraints     704
_refine_ls_R_factor_all          0.0997
_refine_ls_R_factor_gt           0.0795
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0775P)²+93.2725P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1929
_refine_ls_wR_factor_ref         0.2124
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 C6C-C12C = C12C-C13C = C12C-C14C = C12C-C15C
 1.49486 with sigma of 0.01
 C13C-C14C = C14C-C15C = C15C-C13C
 2.45157 with sigma of 0.01
 C4D-C8D = C8D-C9D = C8D-C10D = C8D-C11D
 1.495 with sigma of 0.01
 C9D-C10D = C10D-C11D = C11D-C9D
 2.4518 with sigma of 0.01
 C6D-C12D = C12D-C13D = C12D-C14D = C12D-C15D
 1.495 with sigma of 0.01
 C13D-C14D = C14D-C15D = C15D-C13D
 2.4518 with sigma of 0.01
 C4E-C8E = C8E-C9E = C8E-C10E = C8E-C11E
 1.495 with sigma of 0.01
 C9E-C10E = C10E-C11E = C11E-C9E
 2.4518 with sigma of 0.01
 C3S-O2S = C3E-O4E
 1.495 with sigma of 0.01
 C6A-C12A = C12A-C13A = C12A-C14A = C12A-C15A
 1.495 with sigma of 0.01
 C13A-C14A = C14A-C15A = C15A-C13A
 2.4518 with sigma of 0.01
 O3B-C3B \\sim C3E-O4E
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C8D \\sim C9D \\sim C10D \\sim C11D: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
C12D \\sim C13D \\sim C14D \\sim C15D: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
C12A \\sim C13A \\sim C14A \\sim C15A: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
Uanis(O3D) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C3S) \\sim Ueq, Uanis(C1A) \\sim Ueq, Uanis(C2A) \\sim Ueq, Uanis(C3A)
\\sim Ueq, Uanis(C4A) \\sim Ueq, Uanis(C5A) \\sim Ueq, Uanis(C6A) \\sim Ueq,
Uanis(C7A) \\sim Ueq, Uanis(C8A) \\sim Ueq, Uanis(C9A) \\sim Ueq, Uanis(C10A)
\\sim Ueq, Uanis(C11A) \\sim Ueq, Uanis(C12A) \\sim Ueq, Uanis(C13A) \\sim Ueq,
Uanis(C14A) \\sim Ueq, Uanis(C15A) \\sim Ueq, Uanis(C1B) \\sim Ueq, Uanis(C2B)
\\sim Ueq, Uanis(C3B) \\sim Ueq, Uanis(C4B) \\sim Ueq, Uanis(C5B) \\sim Ueq,
Uanis(C6B) \\sim Ueq, Uanis(C7B) \\sim Ueq, Uanis(C8B) \\sim Ueq, Uanis(C9B)
\\sim Ueq, Uanis(C10B) \\sim Ueq, Uanis(C11B) \\sim Ueq, Uanis(C12B) \\sim Ueq,
Uanis(C13B) \\sim Ueq, Uanis(C14B) \\sim Ueq, Uanis(C15B) \\sim Ueq, Uanis(C1C)
\\sim Ueq, Uanis(C2C) \\sim Ueq, Uanis(C3C) \\sim Ueq, Uanis(C4C) \\sim Ueq,
Uanis(C5C) \\sim Ueq, Uanis(C6C) \\sim Ueq, Uanis(C7C) \\sim Ueq, Uanis(C8C)
\\sim Ueq, Uanis(C9C) \\sim Ueq, Uanis(C10C) \\sim Ueq, Uanis(C11C) \\sim Ueq,
Uanis(C12C) \\sim Ueq, Uanis(C13C) \\sim Ueq, Uanis(C14C) \\sim Ueq,
Uanis(C15C) \\sim Ueq, Uanis(C1D) \\sim Ueq, Uanis(C2D) \\sim Ueq, Uanis(C3D)
\\sim Ueq, Uanis(C4D) \\sim Ueq, Uanis(C5D) \\sim Ueq, Uanis(C6D) \\sim Ueq,
Uanis(C7D) \\sim Ueq, Uanis(C8D) \\sim Ueq, Uanis(C9D) \\sim Ueq, Uanis(C10D)
\\sim Ueq, Uanis(C11D) \\sim Ueq, Uanis(C12D) \\sim Ueq, Uanis(C13D) \\sim Ueq,
Uanis(C14D) \\sim Ueq, Uanis(C15D) \\sim Ueq, Uanis(C1E) \\sim Ueq, Uanis(C2E)
\\sim Ueq, Uanis(C3E) \\sim Ueq, Uanis(C4E) \\sim Ueq, Uanis(C5E) \\sim Ueq,
Uanis(C6E) \\sim Ueq, Uanis(C7E) \\sim Ueq, Uanis(C8E) \\sim Ueq, Uanis(C9E)
\\sim Ueq, Uanis(C10E) \\sim Ueq, Uanis(C11E) \\sim Ueq, Uanis(C12E) \\sim Ueq,
Uanis(C13E) \\sim Ueq, Uanis(C14E) \\sim Ueq, Uanis(C15E) \\sim Ueq, Uanis(C1F)
\\sim Ueq, Uanis(C2F) \\sim Ueq, Uanis(C3F) \\sim Ueq, Uanis(C4F) \\sim Ueq,
Uanis(C5F) \\sim Ueq, Uanis(C1G) \\sim Ueq, Uanis(C2G) \\sim Ueq, Uanis(C3G)
\\sim Ueq, Uanis(C4G) \\sim Ueq, Uanis(C5G) \\sim Ueq, Uanis(C1H) \\sim Ueq,
Uanis(C2H) \\sim Ueq, Uanis(C3H) \\sim Ueq, Uanis(C4H) \\sim Ueq, Uanis(C5H)
\\sim Ueq, Uanis(C1I) \\sim Ueq, Uanis(C2I) \\sim Ueq, Uanis(C3I) \\sim Ueq,
Uanis(C4I) \\sim Ueq, Uanis(C5I) \\sim Ueq, Uanis(C2S) \\sim Ueq, Uanis(C1S)
\\sim Ueq, Uanis(C4S) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(O1S) \\sim Ueq, Uanis(O2S) \\sim Ueq, Uanis(C3S) \\sim Ueq, Uanis(C4S)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=FVAR(1)
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1.64*FVAR(2)
 Fixed Sof: O3A(0.5) H3AA(0.5) O4A(0.5) H4A(0.5) O3E(0.5) H3E(0.5) O4E(0.5)
 H4E(0.5) H3AB(0.5) H7A(0.5) H3EA(0.5) H7E(0.5)
5.a Rotating group:
 O3(H3A,H3B)
5.b Me refined with riding coordinates:
 C15D(H15J,H15K,H15L), C10E(H10M,H10N,H10O), C11E(H11M,H11N,H11O)
5.c Aromatic/amide H refined with riding coordinates:
 C3A(H3AB), C5A(H5A), C7A(H7A), C5B(H5B), C7B(H7B), C5C(H5C), C7C(H7C),
 C3D(H3DA), C5D(H5D), C3E(H3EA), C5E(H5E), C7E(H7E), C2F(H2F), C3F(H3F),
 C4F(H4F), C2G(H2G), C3G(H3G), C4G(H4G), C2H(H2H), C3H(H3H), C4H(H4H), C2I(H2I),
  C3I(H3I), C4I(H4I)
5.d Tetrahedral OH refined with riding coordinates:
 O4A(H4A), O3D(H3D), O4E(H4E)
5.e Idealised Me refined with riding coordinates:
 C3S(H3SA,H3SB,H3SC), C13A(H13A,H13B,H13C), C4S(H4SA,H4SB,H4SC)
5.f Idealised Me refined as rotating group:
 C9A(H9AA,H9AB,H9AC), C10A(H10A,H10B,H10C), C11A(H11A,H11B,H11C), C14A(H14A,
 H14B,H14C), C15A(H15A,H15B,H15C), C9B(H9BA,H9BB,H9BC), C10B(H10D,H10E,H10F),
 C11B(H11D,H11E,H11F), C13B(H13D,H13E,H13F), C14B(H14D,H14E,H14F), C15B(H15D,
 H15E,H15F), C9C(H9CA,H9CB,H9CC), C10C(H10G,H10H,H10I), C11C(H11G,H11H,H11I),
 C13C(H13G,H13H,H13I), C14C(H14G,H14H,H14I), C15C(H15G,H15H,H15I), C9D(H9DA,
 H9DB,H9DC), C10D(H10J,H10K,H10L), C11D(H11J,H11K,H11L), C13D(H13J,H13K,H13L),
 C14D(H14J,H14K,H14L), C9E(H9EA,H9EB,H9EC), C13E(H13M,H13N,H13O), C14E(H14M,
 H14N,H14O), C15E(H15M,H15N,H15O), C2S(H2SA,H2SB,H2SC)
5.g Idealised tetrahedral OH refined as rotating group:
 O3A(H3AA), O3B(H3BA), O3C(H3C), O3E(H3E), O1S(H1S)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.04044(5) 0.66676(2) -0.00351(4) 0.0350(2) Uani 1 1 d . . . . .
Co2 Co 0.06557(5) 0.63676(3) 0.14497(5) 0.0385(2) Uani 1 1 d . . . . .
Co3 Co 0.22399(5) 0.63713(2) 0.12790(5) 0.0378(2) Uani 1 1 d . . . . .
Co4 Co 0.24418(5) 0.68074(3) 0.26665(5) 0.0417(2) Uani 1 1 d . . . . .
La1 La 0.13798(2) 0.74246(2) 0.12219(2) 0.03634(12) Uani 1 1 d . . . . .
O1 O 0.0446(2) 0.68858(12) 0.0896(2) 0.0330(9) Uani 1 1 d . . . . .
O2 O 0.2381(2) 0.69320(12) 0.1682(2) 0.0350(9) Uani 1 1 d . . . . .
O3 O 0.2239(3) 0.77522(17) 0.0768(3) 0.0691(16) Uani 1 1 d . . . . .
H3A H 0.2180 0.8017 0.0746 0.104 Uiso 1 1 d GR . . . .
H3B H 0.2116 0.7682 0.0326 0.104 Uiso 1 1 d GR . . . .
O1A O -0.0207(2) 0.71286(13) -0.0619(2) 0.0410(10) Uani 1 1 d . . . . .
O2A O 0.0349(3) 0.76307(13) 0.0096(2) 0.0451(11) Uani 1 1 d . . . . .
O3A O -0.0170(6) 0.8315(3) -0.0087(5) 0.060(3) Uani 0.5 1 d . . P A 1
H3AA H 0.0205 0.8179 -0.0003 0.090 Uiso 0.5 1 calc GR . P A 1
O4A O -0.1382(8) 0.7250(4) -0.1680(8) 0.116(6) Uani 0.5 1 d . . P B 2
H4A H -0.1240 0.7096 -0.1333 0.175 Uiso 0.5 1 calc R . P B 2
O1B O 0.3025(3) 0.73114(16) 0.3117(3) 0.0511(12) Uani 1 1 d . . . . .
O2B O 0.2409(3) 0.77457(14) 0.2292(3) 0.0496(12) Uani 1 1 d . . . . .
O3B O 0.2713(4) 0.84829(17) 0.2471(3) 0.0722(17) Uani 1 1 d D . . . .
H3BA H 0.2382 0.8313 0.2391 0.108 Uiso 1 1 calc GR . . . .
O1C O -0.0535(2) 0.63406(14) -0.0249(2) 0.0444(11) Uani 1 1 d . . . . .
O2C O -0.0348(3) 0.61528(14) 0.0827(3) 0.0506(12) Uani 1 1 d . . . . .
O3C O -0.1798(3) 0.6269(2) -0.1238(3) 0.0738(18) Uani 1 1 d . . . . .
H3C H -0.1346 0.6301 -0.1056 0.111 Uiso 1 1 calc GR . . . .
O1D O 0.3276(3) 0.62394(14) 0.1939(3) 0.0514(12) Uani 1 1 d . . . . .
O2D O 0.3420(3) 0.65026(18) 0.2960(3) 0.0606(14) Uani 1 1 d . . . . .
O3D O 0.4591(6) 0.6387(5) 0.4015(6) 0.206(6) Uani 1 1 d . U . . .
H3D H 0.4137 0.6410 0.3829 0.308 Uiso 1 1 calc R . . . .
C3S C 0.2995(14) 0.6790(10) 0.4284(10) 0.338(18) Uani 1 1 d D U . . .
H3SA H 0.3402 0.6893 0.4199 0.507 Uiso 1 1 calc R . . . .
H3SB H 0.3164 0.6571 0.4623 0.507 Uiso 1 1 calc R . . . .
H3SC H 0.2798 0.7005 0.4469 0.507 Uiso 1 1 calc R . . . .
O1E O 0.0524(3) 0.78265(14) 0.1591(3) 0.0540(13) Uani 1 1 d . . . . .
O2E O 0.1215(3) 0.82017(14) 0.1244(3) 0.0538(13) Uani 1 1 d . . . . .
O3E O -0.0531(6) 0.8080(3) 0.1784(6) 0.052(2) Uani 0.5 1 d . . P C 1
H3E H -0.0242 0.7904 0.1772 0.077 Uiso 0.5 1 calc GR . P C 1
O4E O 0.1237(6) 0.8958(3) 0.1315(6) 0.079(4) Uani 0.5 1 d D . P D 2
H4E H 0.1374 0.8734 0.1236 0.118 Uiso 0.5 1 calc R . P D 2
O1F O 0.1430(2) 0.70768(13) 0.2292(2) 0.0396(10) Uani 1 1 d . . . . .
O1G O 0.1390(2) 0.69687(13) 0.0273(2) 0.0372(10) Uani 1 1 d . . . . .
O1H O 0.1065(2) 0.62240(12) 0.0657(2) 0.0370(10) Uani 1 1 d . . . . .
O1I O 0.1849(3) 0.63044(13) 0.2111(2) 0.0447(11) Uani 1 1 d . . . . .
N1F N 0.0532(3) 0.66680(17) 0.2293(3) 0.0436(13) Uani 1 1 d . . . . .
N1G N 0.2318(3) 0.65714(17) 0.0342(3) 0.0429(13) Uani 1 1 d . . . . .
N1H N 0.1928(3) 0.57648(16) 0.0931(3) 0.0488(14) Uani 1 1 d . . . . .
N1I N 0.1084(4) 0.58087(18) 0.1988(3) 0.0550(16) Uani 1 1 d . . . . .
Cl1F Cl -0.04268(14) 0.61486(8) 0.23062(13) 0.0809(7) Uani 1 1 d . . . . .
Cl1G Cl 0.33071(13) 0.60475(8) 0.04246(13) 0.0765(7) Uani 1 1 d . . . . .
Cl1H Cl 0.30538(13) 0.52875(6) 0.14330(16) 0.0942(9) Uani 1 1 d . . . . .
Cl1I Cl 0.00513(16) 0.52708(7) 0.16316(15) 0.0918(8) Uani 1 1 d . . . . .
C1A C -0.0170(4) 0.74891(19) -0.0435(3) 0.0372(14) Uani 1 1 d . U . . .
C2A C -0.0768(4) 0.7766(2) -0.0859(4) 0.0456(16) Uani 1 1 d . U . . .
C3A C -0.0741(4) 0.8163(2) -0.0665(4) 0.0511(18) Uani 1 1 d . U . . .
H3AB H -0.0342 0.8257 -0.0258 0.061 Uiso 0.5 1 calc R . P A 2
C4A C -0.1297(5) 0.8427(3) -0.1066(4) 0.065(2) Uani 1 1 d . U . . .
C5A C -0.1839(5) 0.8277(3) -0.1653(5) 0.074(3) Uani 1 1 d . U . . .
H5A H -0.2217 0.8455 -0.1928 0.089 Uiso 1 1 calc R . . . .
C6A C -0.1887(5) 0.7883(3) -0.1886(5) 0.074(2) Uani 1 1 d D U . . .
C7A C -0.1335(4) 0.7625(3) -0.1465(5) 0.061(2) Uani 1 1 d . U . . .
H7A H -0.1347 0.7352 -0.1593 0.073 Uiso 0.5 1 calc R . P B 1
C8A C -0.1254(7) 0.8873(3) -0.0866(6) 0.098(3) Uani 1 1 d . U . . .
C9A C -0.0492(9) 0.9053(4) -0.0761(8) 0.138(5) Uani 1 1 d . U . . .
H9AA H -0.0453 0.9049 -0.1208 0.208 Uiso 1 1 calc GR . . . .
H9AB H -0.0100 0.8892 -0.0417 0.208 Uiso 1 1 calc GR . . . .
H9AC H -0.0453 0.9329 -0.0593 0.208 Uiso 1 1 calc GR . . . .
C10A C -0.1815(9) 0.9117(4) -0.1406(8) 0.148(6) Uani 1 1 d . U . . .
H10A H -0.1710 0.9134 -0.1818 0.223 Uiso 1 1 calc GR . . . .
H10B H -0.1815 0.9386 -0.1223 0.223 Uiso 1 1 calc GR . . . .
H10C H -0.2292 0.8993 -0.1538 0.223 Uiso 1 1 calc GR . . . .
C11A C -0.1230(9) 0.8919(4) -0.0129(7) 0.135(5) Uani 1 1 d . U . . .
H11A H -0.1215 0.9204 -0.0013 0.202 Uiso 1 1 calc GR . . . .
H11B H -0.0796 0.8786 0.0215 0.202 Uiso 1 1 calc GR . . . .
H11C H -0.1665 0.8797 -0.0120 0.202 Uiso 1 1 calc GR . . . .
C12A C -0.2495(7) 0.7753(4) -0.2571(6) 0.155(5) Uani 1 1 d D U . . .
C13A C -0.3064(10) 0.8079(5) -0.2875(10) 0.235(9) Uani 1 1 d D U . . .
H13A H -0.3273 0.8141 -0.2545 0.352 Uiso 1 1 calc R . . . .
H13B H -0.3448 0.7986 -0.3317 0.352 Uiso 1 1 calc R . . . .
H13C H -0.2837 0.8319 -0.2959 0.352 Uiso 1 1 calc R . . . .
C14A C -0.2852(10) 0.7378(5) -0.2502(10) 0.218(8) Uani 1 1 d D U . . .
H14A H -0.3256 0.7314 -0.2952 0.327 Uiso 1 1 calc GR . . . .
H14B H -0.3036 0.7414 -0.2145 0.327 Uiso 1 1 calc GR . . . .
H14C H -0.2498 0.7159 -0.2365 0.327 Uiso 1 1 calc GR . . . .
C15A C -0.2179(10) 0.7685(6) -0.3098(10) 0.223(9) Uani 1 1 d D U . . .
H15A H -0.1947 0.7421 -0.3019 0.335 Uiso 1 1 calc GR . . . .
H15B H -0.1817 0.7892 -0.3041 0.335 Uiso 1 1 calc GR . . . .
H15C H -0.2568 0.7698 -0.3573 0.335 Uiso 1 1 calc GR . . . .
C1B C 0.2920(4) 0.7658(2) 0.2854(4) 0.0462(17) Uani 1 1 d . U . . .
C2B C 0.3452(4) 0.7978(2) 0.3260(4) 0.0517(18) Uani 1 1 d . U . . .
C3B C 0.3321(5) 0.8372(2) 0.3060(5) 0.061(2) Uani 1 1 d D U . . .
C4B C 0.3806(5) 0.8675(3) 0.3458(5) 0.069(2) Uani 1 1 d . U . . .
C5B C 0.4397(6) 0.8561(3) 0.4012(6) 0.080(3) Uani 1 1 d . U . . .
H5B H 0.4734 0.8762 0.4272 0.096 Uiso 1 1 calc R . . . .
C6B C 0.4552(5) 0.8182(3) 0.4231(5) 0.079(3) Uani 1 1 d . U . . .
C7B C 0.4065(5) 0.7878(3) 0.3842(5) 0.072(2) Uani 1 1 d . U . . .
H7B H 0.4163 0.7606 0.3983 0.086 Uiso 1 1 calc R . . . .
C8B C 0.3657(6) 0.9120(3) 0.3267(6) 0.086(3) Uani 1 1 d . U . . .
C9B C 0.4254(8) 0.9381(4) 0.3810(8) 0.134(5) Uani 1 1 d . U . . .
H9BA H 0.4718 0.9328 0.3788 0.201 Uiso 1 1 calc GR . . . .
H9BB H 0.4297 0.9317 0.4279 0.201 Uiso 1 1 calc GR . . . .
H9BC H 0.4126 0.9664 0.3709 0.201 Uiso 1 1 calc GR . . . .
C10B C 0.2923(8) 0.9239(3) 0.3250(7) 0.114(4) Uani 1 1 d . U . . .
H10D H 0.2840 0.9525 0.3148 0.171 Uiso 1 1 calc GR . . . .
H10E H 0.2922 0.9182 0.3706 0.171 Uiso 1 1 calc GR . . . .
H10F H 0.2535 0.9085 0.2887 0.171 Uiso 1 1 calc GR . . . .
C11B C 0.3660(8) 0.9200(3) 0.2555(7) 0.108(4) Uani 1 1 d . U . . .
H11D H 0.3345 0.9005 0.2214 0.163 Uiso 1 1 calc GR . . . .
H11E H 0.4157 0.9174 0.2595 0.163 Uiso 1 1 calc GR . . . .
H11F H 0.3480 0.9471 0.2400 0.163 Uiso 1 1 calc GR . . . .
C12B C 0.5219(7) 0.8094(4) 0.4897(7) 0.110(4) Uani 1 1 d . U . . .
C13B C 0.5201(10) 0.8333(5) 0.5496(8) 0.157(6) Uani 1 1 d . U . . .
H13D H 0.5108 0.8615 0.5360 0.236 Uiso 1 1 calc GR . . . .
H13E H 0.5669 0.8308 0.5905 0.236 Uiso 1 1 calc GR . . . .
H13F H 0.4813 0.8231 0.5612 0.236 Uiso 1 1 calc GR . . . .
C14B C 0.5280(8) 0.7653(5) 0.5107(7) 0.138(5) Uani 1 1 d . U . . .
H14D H 0.4847 0.7574 0.5169 0.207 Uiso 1 1 calc GR . . . .
H14E H 0.5713 0.7614 0.5548 0.207 Uiso 1 1 calc GR . . . .
H14F H 0.5320 0.7489 0.4740 0.207 Uiso 1 1 calc GR . . . .
C15B C 0.5935(8) 0.8203(6) 0.4827(9) 0.154(6) Uani 1 1 d . U . . .
H15D H 0.5952 0.8057 0.4432 0.232 Uiso 1 1 calc GR . . . .
H15E H 0.6357 0.8130 0.5258 0.232 Uiso 1 1 calc GR . . . .
H15F H 0.5945 0.8491 0.4746 0.232 Uiso 1 1 calc GR . . . .
C1C C -0.0734(4) 0.61872(19) 0.0190(4) 0.0421(15) Uani 1 1 d . U . . .
C2C C -0.1500(4) 0.60382(19) -0.0076(4) 0.0444(16) Uani 1 1 d . U . . .
C3C C -0.1996(4) 0.6086(2) -0.0780(4) 0.0522(18) Uani 1 1 d . U . . .
C4C C -0.2719(4) 0.5948(2) -0.1010(4) 0.0552(19) Uani 1 1 d . U . . .
C5C C -0.2895(4) 0.5761(2) -0.0519(5) 0.059(2) Uani 1 1 d . U . . .
H5C H -0.3377 0.5663 -0.0673 0.071 Uiso 1 1 calc R . . . .
C6C C -0.2434(4) 0.5706(2) 0.0174(4) 0.061(2) Uani 1 1 d D U . . .
C7C C -0.1721(4) 0.5847(2) 0.0386(4) 0.059(2) Uani 1 1 d . U . . .
H7C H -0.1381 0.5812 0.0859 0.070 Uiso 1 1 calc R . . . .
C8C C -0.3270(5) 0.6000(3) -0.1766(6) 0.080(3) Uani 1 1 d . U . . .
C9C C -0.3359(6) 0.6449(4) -0.1947(7) 0.128(5) Uani 1 1 d . U . . .
H9CA H -0.2890 0.6560 -0.1887 0.192 Uiso 1 1 calc GR . . . .
H9CB H -0.3530 0.6588 -0.1636 0.192 Uiso 1 1 calc GR . . . .
H9CC H -0.3714 0.6484 -0.2434 0.192 Uiso 1 1 calc GR . . . .
C10C C -0.3026(6) 0.5783(5) -0.2247(6) 0.116(4) Uani 1 1 d . U . . .
H10G H -0.3386 0.5819 -0.2731 0.175 Uiso 1 1 calc GR . . . .
H10H H -0.2974 0.5498 -0.2130 0.175 Uiso 1 1 calc GR . . . .
H10I H -0.2557 0.5891 -0.2195 0.175 Uiso 1 1 calc GR . . . .
C11C C -0.4016(5) 0.5829(4) -0.1895(6) 0.097(4) Uani 1 1 d . U . . .
H11G H -0.4340 0.5844 -0.2395 0.146 Uiso 1 1 calc GR . . . .
H11H H -0.4223 0.5984 -0.1629 0.146 Uiso 1 1 calc GR . . . .
H11I H -0.3962 0.5549 -0.1742 0.146 Uiso 1 1 calc GR . . . .
C12C C -0.2641(5) 0.5485(3) 0.0685(5) 0.096(3) Uani 1 1 d D U . . .
C13C C -0.3432(5) 0.5369(4) 0.0391(6) 0.147(6) Uani 1 1 d D U . . .
H13G H -0.3735 0.5609 0.0227 0.221 Uiso 1 1 calc GR . . . .
H13H H -0.3534 0.5238 0.0755 0.221 Uiso 1 1 calc GR . . . .
H13I H -0.3543 0.5184 -0.0002 0.221 Uiso 1 1 calc GR . . . .
C14C C -0.2191(7) 0.5107(4) 0.0917(9) 0.189(8) Uani 1 1 d D U . . .
H14G H -0.2037 0.5023 0.0555 0.284 Uiso 1 1 calc GR . . . .
H14H H -0.2483 0.4894 0.0992 0.284 Uiso 1 1 calc GR . . . .
H14I H -0.1761 0.5158 0.1355 0.284 Uiso 1 1 calc GR . . . .
C15C C -0.2472(9) 0.5736(5) 0.1330(7) 0.204(9) Uani 1 1 d D U . . .
H15G H -0.2732 0.5991 0.1196 0.306 Uiso 1 1 calc GR . . . .
H15H H -0.1948 0.5787 0.1563 0.306 Uiso 1 1 calc GR . . . .
H15I H -0.2625 0.5593 0.1650 0.306 Uiso 1 1 calc GR . . . .
C1D C 0.3654(4) 0.6311(2) 0.2571(4) 0.058(2) Uani 1 1 d . U . . .
C2D C 0.4393(5) 0.6166(4) 0.2871(6) 0.088(3) Uani 1 1 d . U . . .
C3D C 0.4670(5) 0.5967(3) 0.2470(6) 0.076(3) Uani 1 1 d . U . . .
H3DA H 0.4353 0.5922 0.1992 0.091 Uiso 1 1 calc R . . . .
C4D C 0.5363(6) 0.5829(4) 0.2702(6) 0.106(4) Uani 1 1 d D U . . .
C5D C 0.5758(11) 0.5825(6) 0.3398(11) 0.172(7) Uani 1 1 d . U . . .
H5D H 0.6234 0.5717 0.3559 0.206 Uiso 1 1 calc R . . . .
C6D C 0.5536(10) 0.5972(6) 0.3953(8) 0.163(6) Uani 1 1 d D U . . .
C7D C 0.4802(9) 0.6157(5) 0.3599(9) 0.145(6) Uani 1 1 d . U . . .
C8D C 0.5665(6) 0.5611(4) 0.2270(7) 0.141(5) Uani 1 1 d D U . . .
C9D C 0.6364(6) 0.5387(4) 0.2660(8) 0.149(5) Uani 1 1 d D U . . .
H9DA H 0.6408 0.5174 0.2362 0.223 Uiso 1 1 calc GR . . . .
H9DB H 0.6363 0.5270 0.3086 0.223 Uiso 1 1 calc GR . . . .
H9DC H 0.6775 0.5572 0.2787 0.223 Uiso 1 1 calc GR . . . .
C10D C 0.5098(7) 0.5325(5) 0.1806(9) 0.203(7) Uani 1 1 d D U . . .
H10J H 0.5007 0.5121 0.2094 0.304 Uiso 1 1 calc GR . . . .
H10K H 0.5269 0.5195 0.1487 0.304 Uiso 1 1 calc GR . . . .
H10L H 0.4646 0.5470 0.1535 0.304 Uiso 1 1 calc GR . . . .
C11D C 0.5793(10) 0.5929(5) 0.1837(10) 0.220(8) Uani 1 1 d D U . . .
H11J H 0.5636 0.6189 0.1942 0.330 Uiso 1 1 calc GR . . . .
H11K H 0.5516 0.5867 0.1340 0.330 Uiso 1 1 calc GR . . . .
H11L H 0.6312 0.5941 0.1946 0.330 Uiso 1 1 calc GR . . . .
C12D C 0.5999(9) 0.5996(5) 0.4737(8) 0.226(7) Uani 1 1 d D U . . .
C13D C 0.6159(10) 0.6428(5) 0.4933(11) 0.215(8) Uani 1 1 d D U . . .
H13J H 0.6239 0.6569 0.4565 0.322 Uiso 1 1 calc GR . . . .
H13K H 0.6596 0.6449 0.5375 0.322 Uiso 1 1 calc GR . . . .
H13L H 0.5747 0.6549 0.4988 0.322 Uiso 1 1 calc GR . . . .
C14D C 0.5608(11) 0.5813(6) 0.5130(13) 0.247(9) Uani 1 1 d D U . . .
H14J H 0.5167 0.5967 0.5040 0.370 Uiso 1 1 calc GR . . . .
H14K H 0.5926 0.5816 0.5633 0.370 Uiso 1 1 calc GR . . . .
H14L H 0.5476 0.5536 0.4975 0.370 Uiso 1 1 calc GR . . . .
C15D C 0.6701(11) 0.5769(6) 0.4920(13) 0.260(10) Uani 1 1 d D U . . .
H15J H 0.6592 0.5487 0.4790 0.390 Uiso 1 1 calc R . . . .
H15K H 0.6961 0.5884 0.4664 0.390 Uiso 1 1 calc R . . . .
H15L H 0.7004 0.5789 0.5424 0.390 Uiso 1 1 calc R . . . .
C1E C 0.0726(4) 0.81673(19) 0.1469(4) 0.0490(17) Uani 1 1 d . U . . .
C2E C 0.0353(5) 0.8528(2) 0.1576(4) 0.064(2) Uani 1 1 d . U . . .
C3E C 0.0591(5) 0.8904(3) 0.1471(4) 0.067(2) Uani 1 1 d D U . . .
H3EA H 0.0983 0.8929 0.1341 0.080 Uiso 0.5 1 calc R . P D 1
C4E C 0.0233(7) 0.9246(2) 0.1563(5) 0.084(3) Uani 1 1 d D U . . .
C5E C -0.0350(7) 0.9191(3) 0.1730(6) 0.098(3) Uani 1 1 d . U . . .
H5E H -0.0581 0.9423 0.1800 0.118 Uiso 1 1 calc R . . . .
C6E C -0.0625(7) 0.8817(4) 0.1804(6) 0.096(3) Uani 1 1 d . U . . .
C7E C -0.0236(6) 0.8484(3) 0.1750(5) 0.078(3) Uani 1 1 d . U . . .
H7E H -0.0372 0.8224 0.1833 0.093 Uiso 0.5 1 calc R . P C 2
C8E C 0.0412(6) 0.9664(3) 0.1438(5) 0.101(3) Uani 1 1 d D U . . .
C9E C 0.0775(9) 0.9689(4) 0.0955(7) 0.141(5) Uani 1 1 d D U . . .
H9EA H 0.0610 0.9467 0.0620 0.212 Uiso 1 1 calc GR . . . .
H9EB H 0.1303 0.9673 0.1226 0.212 Uiso 1 1 calc GR . . . .
H9EC H 0.0650 0.9944 0.0701 0.212 Uiso 1 1 calc GR . . . .
C10E C 0.0857(11) 0.9864(6) 0.2112(7) 0.255(11) Uani 1 1 d D U . . .
H10M H 0.0611 0.9844 0.2422 0.382 Uiso 1 1 calc R . . . .
H10N H 0.1333 0.9733 0.2333 0.382 Uiso 1 1 calc R . . . .
H10O H 0.0922 1.0146 0.2027 0.382 Uiso 1 1 calc R . . . .
C11E C -0.0304(9) 0.9896(8) 0.1088(11) 0.308(15) Uani 1 1 d D U . . .
H11M H -0.0611 0.9770 0.0640 0.462 Uiso 1 1 calc R . . . .
H11N H -0.0557 0.9892 0.1393 0.462 Uiso 1 1 calc R . . . .
H11O H -0.0202 1.0173 0.1008 0.462 Uiso 1 1 calc R . . . .
C12E C -0.1271(8) 0.8783(5) 0.1991(8) 0.121(4) Uani 1 1 d . U . . .
C13E C -0.1172(8) 0.8506(4) 0.2552(7) 0.122(4) Uani 1 1 d . U . . .
H13M H -0.1629 0.8478 0.2599 0.183 Uiso 1 1 calc GR . . . .
H13N H -0.0794 0.8608 0.2991 0.183 Uiso 1 1 calc GR . . . .
H13O H -0.1024 0.8245 0.2445 0.183 Uiso 1 1 calc GR . . . .
C14E C -0.1732(9) 0.9108(5) 0.1785(10) 0.168(7) Uani 1 1 d . U . . .
H14M H -0.1739 0.9219 0.1351 0.251 Uiso 1 1 calc GR . . . .
H14N H -0.1560 0.9313 0.2152 0.251 Uiso 1 1 calc GR . . . .
H14O H -0.2223 0.9024 0.1704 0.251 Uiso 1 1 calc GR . . . .
C15E C -0.1947(9) 0.8474(6) 0.1326(9) 0.154(6) Uani 1 1 d . U . . .
H15M H -0.2300 0.8379 0.1495 0.231 Uiso 1 1 calc GR . . . .
H15N H -0.1708 0.8244 0.1224 0.231 Uiso 1 1 calc GR . . . .
H15O H -0.2198 0.8632 0.0899 0.231 Uiso 1 1 calc GR . . . .
C1F C 0.0917(4) 0.7017(2) 0.2490(3) 0.0437(16) Uani 1 1 d . U . . .
C2F C 0.0748(4) 0.7302(2) 0.2890(4) 0.0525(18) Uani 1 1 d . U . . .
H2F H 0.1011 0.7546 0.3016 0.063 Uiso 1 1 calc R . . . .
C3F C 0.0211(5) 0.7229(3) 0.3099(4) 0.067(2) Uani 1 1 d . U . . .
H3F H 0.0094 0.7424 0.3362 0.080 Uiso 1 1 calc R . . . .
C4F C -0.0168(5) 0.6869(3) 0.2926(5) 0.068(2) Uani 1 1 d . U . . .
H4F H -0.0539 0.6808 0.3073 0.082 Uiso 1 1 calc R . . . .
C5F C 0.0023(5) 0.6607(3) 0.2532(4) 0.059(2) Uani 1 1 d . U . . .
C1G C 0.1868(4) 0.6888(2) 0.0042(4) 0.0469(16) Uani 1 1 d . U . . .
C2G C 0.1934(5) 0.7104(3) -0.0487(4) 0.063(2) Uani 1 1 d . U . . .
H2G H 0.1631 0.7330 -0.0677 0.075 Uiso 1 1 calc R . . . .
C3G C 0.2419(6) 0.7000(4) -0.0738(5) 0.090(3) Uani 1 1 d . U . . .
H3G H 0.2466 0.7156 -0.1092 0.108 Uiso 1 1 calc R . . . .
C4G C 0.2852(6) 0.6661(4) -0.0478(5) 0.088(3) Uani 1 1 d . U . . .
H4G H 0.3182 0.6573 -0.0660 0.105 Uiso 1 1 calc R . . . .
C5G C 0.2774(5) 0.6463(3) 0.0056(4) 0.062(2) Uani 1 1 d . U . . .
C1H C 0.1221(4) 0.58479(19) 0.0578(4) 0.0434(16) Uani 1 1 d . U . . .
C2H C 0.0713(4) 0.5566(2) 0.0172(4) 0.0542(18) Uani 1 1 d . U . . .
H2H H 0.0219 0.5636 -0.0097 0.065 Uiso 1 1 calc R . . . .
C3H C 0.0960(5) 0.5183(2) 0.0179(5) 0.072(2) Uani 1 1 d . U . . .
H3H H 0.0629 0.4982 -0.0092 0.086 Uiso 1 1 calc R . . . .
C4H C 0.1677(5) 0.5083(2) 0.0569(5) 0.077(3) Uani 1 1 d . U . . .
H4H H 0.1844 0.4816 0.0588 0.092 Uiso 1 1 calc R . . . .
C5H C 0.2135(5) 0.5384(2) 0.0925(5) 0.066(2) Uani 1 1 d . U . . .
C1I C 0.1776(5) 0.5939(2) 0.2320(4) 0.0562(19) Uani 1 1 d . U . . .
C2I C 0.2317(6) 0.5713(3) 0.2801(6) 0.087(3) Uani 1 1 d . U . . .
H2I H 0.2794 0.5818 0.3047 0.105 Uiso 1 1 calc R . . . .
C3I C 0.2155(8) 0.5333(4) 0.2917(7) 0.122(4) Uani 1 1 d . U . . .
H3I H 0.2525 0.5164 0.3230 0.146 Uiso 1 1 calc R . . . .
C4I C 0.1453(7) 0.5194(3) 0.2581(7) 0.112(4) Uani 1 1 d . U . . .
H4I H 0.1327 0.4934 0.2676 0.134 Uiso 1 1 calc R . . . .
C5I C 0.0951(6) 0.5435(3) 0.2116(6) 0.083(3) Uani 1 1 d . U . . .
O2S O 0.2411(4) 0.6639(2) 0.3609(3) 0.087(2) Uani 1 1 d D U . . .
C2S C 0.1163(8) 0.6071(4) -0.1599(6) 0.122(5) Uani 1 1 d . U . . .
H2SA H 0.0786 0.5982 -0.2049 0.183 Uiso 1 1 calc GR . . . .
H2SB H 0.1454 0.5841 -0.1345 0.183 Uiso 1 1 calc GR . . . .
H2SC H 0.1477 0.6268 -0.1680 0.183 Uiso 1 1 calc GR . . . .
N1S N 0.0554(4) 0.63976(19) -0.0868(3) 0.0523(15) Uani 1 1 d . . . . .
O1S O 0.3563(5) 0.7332(3) 0.1556(6) 0.143(4) Uani 1 1 d . U . . .
H1S H 0.3777 0.7318 0.1994 0.214 Uiso 1 1 calc GR . . . .
C1S C 0.0823(5) 0.6253(3) -0.1188(5) 0.073(2) Uani 1 1 d . U . . .
C4S C 0.3975(11) 0.7125(7) 0.1258(12) 0.200(9) Uani 1 1 d . U . . .
H4SA H 0.4416 0.7278 0.1342 0.300 Uiso 1 1 calc R . . . .
H4SB H 0.3684 0.7095 0.0754 0.300 Uiso 1 1 calc R . . . .
H4SC H 0.4110 0.6860 0.1474 0.300 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 La1 3.5931(9) . ?
Co1 O1 2.063(4) . ?
Co1 O1A 2.035(4) . ?
Co1 O1C 2.076(4) . ?
Co1 O1G 2.083(4) . ?
Co1 O1H 2.114(4) . ?
Co1 N1S 2.108(6) . ?
Co2 O1 2.032(4) . ?
Co2 O2C 2.032(5) . ?
Co2 O1H 2.212(4) . ?
Co2 O1I 2.237(5) . ?
Co2 N1F 2.150(5) . ?
Co2 N1I 2.168(6) . ?
Co3 O2 2.027(4) . ?
Co3 O1D 2.019(5) . ?
Co3 O1H 2.238(4) . ?
Co3 O1I 2.222(5) . ?
Co3 N1G 2.156(6) . ?
Co3 N1H 2.158(5) . ?
Co4 La1 3.5537(10) . ?
Co4 O2 2.071(4) . ?
Co4 O1B 2.047(5) . ?
Co4 O2D 2.079(5) . ?
Co4 O1F 2.070(4) . ?
Co4 O1I 2.111(5) . ?
Co4 O2S 2.093(6) . ?
La1 O1 2.492(4) . ?
La1 O2 2.474(4) . ?
La1 O3 2.565(5) . ?
La1 O2A 2.507(5) . ?
La1 O2B 2.573(5) . ?
La1 O1E 2.565(4) . ?
La1 O2E 2.622(5) . ?
La1 O1F 2.504(4) . ?
La1 O1G 2.523(4) . ?
O1A C1A 1.258(8) . ?
O2A C1A 1.261(8) . ?
O3A C3A 1.376(13) . ?
O4A C7A 1.325(16) . ?
O1B C1B 1.264(9) . ?
O2B C1B 1.236(9) . ?
O3B C3B 1.382(10) . ?
O1C C1C 1.266(8) . ?
O2C C1C 1.241(8) . ?
O3C C3C 1.341(9) . ?
O1D C1D 1.248(9) . ?
O2D C1D 1.284(9) . ?
O3D C7D 1.366(17) . ?
C3S O2S 1.503(11) . ?
O1E C1E 1.274(8) . ?
O2E C1E 1.273(9) . ?
O3E C7E 1.489(14) . ?
O4E C3E 1.494(9) . ?
O1F C1F 1.291(8) . ?
O1G C1G 1.288(8) . ?
O1H C1H 1.325(7) . ?
O1I C1I 1.329(8) . ?
N1F C1F 1.367(9) . ?
N1F C5F 1.344(9) . ?
N1G C1G 1.366(9) . ?
N1G C5G 1.351(9) . ?
N1H C1H 1.338(9) . ?
N1H C5H 1.343(9) . ?
N1I C1I 1.349(10) . ?
N1I C5I 1.329(11) . ?
Cl1F C5F 1.743(8) . ?
Cl1G C5G 1.731(9) . ?
Cl1H C5H 1.744(8) . ?
Cl1I C5I 1.761(11) . ?
C1A C2A 1.486(9) . ?
C2A C3A 1.382(10) . ?
C2A C7A 1.391(11) . ?
C3A C4A 1.402(10) . ?
C4A C5A 1.358(13) . ?
C4A C8A 1.541(14) . ?
C5A C6A 1.394(13) . ?
C6A C7A 1.394(11) . ?
C6A C12A 1.514(9) . ?
C8A C9A 1.587(19) . ?
C8A C10A 1.470(15) . ?
C8A C11A 1.544(16) . ?
C12A C13A 1.516(10) . ?
C12A C14A 1.485(9) . ?
C12A C15A 1.519(10) . ?
C1B C2B 1.501(10) . ?
C2B C3B 1.375(12) . ?
C2B C7B 1.369(12) . ?
C3B C4B 1.414(11) . ?
C4B C5B 1.329(14) . ?
C4B C8B 1.536(14) . ?
C5B C6B 1.338(14) . ?
C6B C7B 1.413(13) . ?
C6B C12B 1.512(16) . ?
C8B C9B 1.539(14) . ?
C8B C10B 1.529(16) . ?
C8B C11B 1.529(15) . ?
C12B C13B 1.509(18) . ?
C12B C14B 1.530(19) . ?
C12B C15B 1.567(18) . ?
C1C C2C 1.498(9) . ?
C2C C3C 1.406(11) . ?
C2C C7C 1.390(10) . ?
C3C C4C 1.414(10) . ?
C4C C5C 1.381(11) . ?
C4C C8C 1.522(12) . ?
C5C C6C 1.375(12) . ?
C6C C7C 1.403(11) . ?
C6C C12C 1.508(8) . ?
C8C C9C 1.539(15) . ?
C8C C10C 1.492(16) . ?
C8C C11C 1.533(12) . ?
C12C C13C 1.507(8) . ?
C12C C14C 1.517(8) . ?
C12C C15C 1.509(8) . ?
C1D C2D 1.442(12) . ?
C2D C3D 1.371(13) . ?
C2D C7D 1.404(19) . ?
C3D C4D 1.360(13) . ?
C4D C5D 1.34(2) . ?
C4D C8D 1.486(9) . ?
C5D C6D 1.50(2) . ?
C6D C7D 1.49(2) . ?
C6D C12D 1.519(10) . ?
C8D C9D 1.504(9) . ?
C8D C10D 1.500(10) . ?
C8D C11D 1.494(10) . ?
C12D C13D 1.501(10) . ?
C12D C14D 1.502(10) . ?
C12D C15D 1.513(10) . ?
C1E C2E 1.492(10) . ?
C2E C3E 1.397(12) . ?
C2E C7E 1.400(12) . ?
C3E C4E 1.411(12) . ?
C4E C5E 1.384(15) . ?
C4E C8E 1.495(9) . ?
C5E C6E 1.405(16) . ?
C6E C7E 1.398(13) . ?
C6E C12E 1.526(16) . ?
C8E C9E 1.492(9) . ?
C8E C10E 1.483(9) . ?
C8E C11E 1.534(10) . ?
C12E C13E 1.449(18) . ?
C12E C14E 1.378(18) . ?
C12E C15E 1.81(2) . ?
C1F C2F 1.409(10) . ?
C2F C3F 1.360(10) . ?
C3F C4F 1.392(12) . ?
C4F C5F 1.373(12) . ?
C1G C2G 1.383(10) . ?
C2G C3G 1.347(12) . ?
C3G C4G 1.394(14) . ?
C4G C5G 1.373(12) . ?
C1H C2H 1.390(10) . ?
C2H C3H 1.374(11) . ?
C3H C4H 1.375(12) . ?
C4H C5H 1.360(11) . ?
C1I C2I 1.365(12) . ?
C2I C3I 1.360(15) . ?
C3I C4I 1.376(17) . ?
C4I C5I 1.344(15) . ?
C2S C1S 1.451(13) . ?
N1S C1S 1.141(10) . ?
O1S C4S 1.420(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 La1 42.35(11) . . ?
O1 Co1 O1C 93.19(17) . . ?
O1 Co1 O1G 83.44(16) . . ?
O1 Co1 O1H 80.34(16) . . ?
O1 Co1 N1S 169.2(2) . . ?
O1A Co1 La1 85.30(13) . . ?
O1A Co1 O1 94.42(17) . . ?
O1A Co1 O1C 89.89(18) . . ?
O1A Co1 O1G 94.74(18) . . ?
O1A Co1 O1H 174.49(17) . . ?
O1A Co1 N1S 94.9(2) . . ?
O1C Co1 La1 134.39(13) . . ?
O1C Co1 O1G 174.46(19) . . ?
O1C Co1 O1H 92.07(18) . . ?
O1C Co1 N1S 92.1(2) . . ?
O1G Co1 La1 43.36(11) . . ?
O1G Co1 O1H 83.04(17) . . ?
O1G Co1 N1S 90.5(2) . . ?
O1H Co1 La1 89.65(11) . . ?
N1S Co1 La1 133.44(18) . . ?
N1S Co1 O1H 90.1(2) . . ?
O1 Co2 O2C 91.18(18) . . ?
O1 Co2 O1H 78.72(15) . . ?
O1 Co2 O1I 110.31(16) . . ?
O1 Co2 N1F 90.50(19) . . ?
O1 Co2 N1I 167.4(2) . . ?
O2C Co2 O1H 91.72(18) . . ?
O2C Co2 O1I 153.58(19) . . ?
O2C Co2 N1F 105.3(2) . . ?
O2C Co2 N1I 96.0(2) . . ?
O1H Co2 O1I 78.22(17) . . ?
N1F Co2 O1H 160.15(18) . . ?
N1F Co2 O1I 90.2(2) . . ?
N1F Co2 N1I 97.5(2) . . ?
N1I Co2 O1H 90.7(2) . . ?
N1I Co2 O1I 60.2(2) . . ?
O2 Co3 O1H 112.07(15) . . ?
O2 Co3 O1I 78.27(16) . . ?
O2 Co3 N1G 92.59(19) . . ?
O2 Co3 N1H 168.6(2) . . ?
O1D Co3 O2 89.52(18) . . ?
O1D Co3 O1H 153.79(18) . . ?
O1D Co3 O1I 92.9(2) . . ?
O1D Co3 N1G 103.9(2) . . ?
O1D Co3 N1H 95.7(2) . . ?
O1I Co3 O1H 77.98(17) . . ?
N1G Co3 O1H 90.33(19) . . ?
N1G Co3 O1I 160.94(19) . . ?
N1G Co3 N1H 96.0(2) . . ?
N1H Co3 O1H 60.49(19) . . ?
N1H Co3 O1I 91.3(2) . . ?
O2 Co4 La1 42.81(11) . . ?
O2 Co4 O2D 92.32(19) . . ?
O2 Co4 O1I 79.93(17) . . ?
O2 Co4 O2S 173.9(2) . . ?
O1B Co4 La1 86.69(15) . . ?
O1B Co4 O2 94.43(19) . . ?
O1B Co4 O2D 88.5(2) . . ?
O1B Co4 O1F 96.03(19) . . ?
O1B Co4 O1I 174.34(19) . . ?
O1B Co4 O2S 91.4(2) . . ?
O2D Co4 La1 134.11(16) . . ?
O2D Co4 O1I 91.3(2) . . ?
O2D Co4 O2S 89.7(3) . . ?
O1F Co4 La1 43.65(12) . . ?
O1F Co4 O2 84.41(16) . . ?
O1F Co4 O2D 174.6(2) . . ?
O1F Co4 O1I 83.93(18) . . ?
O1F Co4 O2S 93.1(2) . . ?
O1I Co4 La1 89.42(13) . . ?
O2S Co4 La1 136.0(2) . . ?
O2S Co4 O1I 94.3(2) . . ?
O1 La1 O3 139.83(17) . . ?
O1 La1 O2A 72.82(14) . . ?
O1 La1 O2B 141.67(15) . . ?
O1 La1 O1E 85.86(15) . . ?
O1 La1 O2E 129.25(15) . . ?
O1 La1 O1F 69.43(14) . . ?
O1 La1 O1G 66.77(13) . . ?
O2 La1 O1 91.76(13) . . ?
O2 La1 O3 81.59(17) . . ?
O2 La1 O2A 140.55(14) . . ?
O2 La1 O2B 72.90(14) . . ?
O2 La1 O1E 141.27(15) . . ?
O2 La1 O2E 137.95(16) . . ?
O2 La1 O1F 67.97(14) . . ?
O2 La1 O1G 68.11(14) . . ?
O3 La1 O2B 73.80(18) . . ?
O3 La1 O2E 72.33(18) . . ?
O2A La1 O3 87.47(18) . . ?
O2A La1 O2B 139.34(16) . . ?
O2A La1 O1E 75.10(16) . . ?
O2A La1 O2E 71.53(16) . . ?
O2A La1 O1G 72.44(15) . . ?
O2B La1 O2E 68.50(16) . . ?
O1E La1 O3 123.08(18) . . ?
O1E La1 O2B 85.33(17) . . ?
O1E La1 O2E 50.76(16) . . ?
O1F La1 O3 139.57(18) . . ?
O1F La1 O2A 132.91(14) . . ?
O1F La1 O2B 72.25(15) . . ?
O1F La1 O1E 75.10(15) . . ?
O1F La1 O2E 113.60(15) . . ?
O1F La1 O1G 115.11(14) . . ?
O1G La1 O3 74.09(16) . . ?
O1G La1 O2B 132.17(14) . . ?
O1G La1 O1E 142.34(16) . . ?
O1G La1 O2E 131.06(15) . . ?
Co1 O1 La1 103.75(15) . . ?
Co2 O1 Co1 99.23(17) . . ?
Co2 O1 La1 120.51(19) . . ?
Co3 O2 Co4 99.92(18) . . ?
Co3 O2 La1 120.26(18) . . ?
Co4 O2 La1 102.50(16) . . ?
C1A O1A Co1 126.6(4) . . ?
C1A O2A La1 141.9(4) . . ?
C1B O1B Co4 126.4(5) . . ?
C1B O2B La1 141.6(5) . . ?
C1C O1C Co1 127.1(4) . . ?
C1C O2C Co2 131.9(4) . . ?
C1D O1D Co3 133.3(5) . . ?
C1D O2D Co4 128.4(5) . . ?
C1E O1E La1 95.1(4) . . ?
C1E O2E La1 92.5(4) . . ?
Co4 O1F La1 101.55(16) . . ?
C1F O1F Co4 128.0(4) . . ?
C1F O1F La1 129.4(4) . . ?
Co1 O1G La1 102.11(15) . . ?
C1G O1G Co1 124.0(4) . . ?
C1G O1G La1 133.6(4) . . ?
Co1 O1H Co2 92.23(15) . . ?
Co1 O1H Co3 117.22(18) . . ?
Co2 O1H Co3 99.09(17) . . ?
C1H O1H Co1 133.9(4) . . ?
C1H O1H Co2 119.2(4) . . ?
C1H O1H Co3 91.7(4) . . ?
Co3 O1I Co2 98.83(18) . . ?
Co4 O1I Co2 118.9(2) . . ?
Co4 O1I Co3 92.78(17) . . ?
C1I O1I Co2 92.9(4) . . ?
C1I O1I Co3 118.9(5) . . ?
C1I O1I Co4 131.7(5) . . ?
C1F N1F Co2 113.4(4) . . ?
C5F N1F Co2 128.1(5) . . ?
C5F N1F C1F 116.7(6) . . ?
C1G N1G Co3 111.8(4) . . ?
C5G N1G Co3 131.1(5) . . ?
C5G N1G C1G 116.8(6) . . ?
C1H N1H Co3 94.9(4) . . ?
C1H N1H C5H 117.3(6) . . ?
C5H N1H Co3 147.8(5) . . ?
C1I N1I Co2 95.4(4) . . ?
C5I N1I Co2 147.6(7) . . ?
C5I N1I C1I 117.0(8) . . ?
O1A C1A O2A 123.5(6) . . ?
O1A C1A C2A 118.9(6) . . ?
O2A C1A C2A 117.6(6) . . ?
C3A C2A C1A 119.9(7) . . ?
C3A C2A C7A 120.6(7) . . ?
C7A C2A C1A 119.4(7) . . ?
O3A C3A C2A 122.1(7) . . ?
O3A C3A C4A 117.5(8) . . ?
C2A C3A C4A 120.4(8) . . ?
C3A C4A C8A 120.5(9) . . ?
C5A C4A C3A 116.9(8) . . ?
C5A C4A C8A 122.5(8) . . ?
C4A C5A C6A 125.3(8) . . ?
C5A C6A C7A 116.3(8) . . ?
C5A C6A C12A 120.9(9) . . ?
C7A C6A C12A 122.7(9) . . ?
O4A C7A C2A 123.0(9) . . ?
O4A C7A C6A 116.5(9) . . ?
C2A C7A C6A 120.4(8) . . ?
C4A C8A C9A 110.2(9) . . ?
C4A C8A C11A 110.3(10) . . ?
C10A C8A C4A 112.9(11) . . ?
C10A C8A C9A 106.6(12) . . ?
C10A C8A C11A 114.2(11) . . ?
C11A C8A C9A 102.1(11) . . ?
C6A C12A C13A 111.4(12) . . ?
C6A C12A C15A 108.3(12) . . ?
C13A C12A C15A 106.3(8) . . ?
C14A C12A C6A 112.6(12) . . ?
C14A C12A C13A 109.4(8) . . ?
C14A C12A C15A 108.6(8) . . ?
O1B C1B C2B 117.1(7) . . ?
O2B C1B O1B 123.7(7) . . ?
O2B C1B C2B 119.2(7) . . ?
C3B C2B C1B 120.6(7) . . ?
C7B C2B C1B 120.0(8) . . ?
C7B C2B C3B 119.4(8) . . ?
O3B C3B C4B 118.3(8) . . ?
C2B C3B O3B 121.0(7) . . ?
C2B C3B C4B 120.6(9) . . ?
C3B C4B C8B 121.8(9) . . ?
C5B C4B C3B 117.3(9) . . ?
C5B C4B C8B 120.9(8) . . ?
C4B C5B C6B 124.6(9) . . ?
C5B C6B C7B 118.4(10) . . ?
C5B C6B C12B 119.4(10) . . ?
C7B C6B C12B 122.1(11) . . ?
C2B C7B C6B 119.5(10) . . ?
C4B C8B C9B 110.4(10) . . ?
C10B C8B C4B 109.8(8) . . ?
C10B C8B C9B 108.8(10) . . ?
C11B C8B C4B 110.2(9) . . ?
C11B C8B C9B 107.6(9) . . ?
C11B C8B C10B 110.0(11) . . ?
C6B C12B C14B 112.8(10) . . ?
C6B C12B C15B 111.6(12) . . ?
C13B C12B C6B 110.2(12) . . ?
C13B C12B C14B 107.2(13) . . ?
C13B C12B C15B 108.1(13) . . ?
C14B C12B C15B 106.7(13) . . ?
O1C C1C C2C 117.6(6) . . ?
O2C C1C O1C 125.4(6) . . ?
O2C C1C C2C 117.0(6) . . ?
C3C C2C C1C 121.6(6) . . ?
C7C C2C C1C 118.9(7) . . ?
C7C C2C C3C 119.6(7) . . ?
O3C C3C C2C 120.9(6) . . ?
O3C C3C C4C 119.0(7) . . ?
C2C C3C C4C 120.0(7) . . ?
C3C C4C C8C 121.2(7) . . ?
C5C C4C C3C 116.8(7) . . ?
C5C C4C C8C 121.9(7) . . ?
C6C C5C C4C 125.6(7) . . ?
C5C C6C C7C 116.2(7) . . ?
C5C C6C C12C 123.7(7) . . ?
C7C C6C C12C 120.0(8) . . ?
C2C C7C C6C 121.8(8) . . ?
C4C C8C C9C 109.2(9) . . ?
C4C C8C C11C 112.1(8) . . ?
C10C C8C C4C 110.4(8) . . ?
C10C C8C C9C 110.0(11) . . ?
C10C C8C C11C 106.7(10) . . ?
C11C C8C C9C 108.5(9) . . ?
C6C C12C C13C 113.8(8) . . ?
C6C C12C C14C 109.0(9) . . ?
C6C C12C C15C 110.3(9) . . ?
C13C C12C C14C 108.0(7) . . ?
C13C C12C C15C 108.2(7) . . ?
C15C C12C C14C 107.2(7) . . ?
O1D C1D O2D 123.5(7) . . ?
O1D C1D C2D 117.5(7) . . ?
O2D C1D C2D 119.1(8) . . ?
C3D C2D C1D 120.9(9) . . ?
C3D C2D C7D 117.2(11) . . ?
C7D C2D C1D 120.8(10) . . ?
C4D C3D C2D 125.1(10) . . ?
C3D C4D C8D 125.3(11) . . ?
C5D C4D C3D 116.5(12) . . ?
C5D C4D C8D 117.1(12) . . ?
C4D C5D C6D 127.7(16) . . ?
C5D C6D C12D 127.8(17) . . ?
C7D C6D C5D 108.2(14) . . ?
C7D C6D C12D 123.4(17) . . ?
O3D C7D C2D 119.3(13) . . ?
O3D C7D C6D 115.6(15) . . ?
C2D C7D C6D 124.1(15) . . ?
C4D C8D C9D 116.5(11) . . ?
C4D C8D C10D 108.0(11) . . ?
C4D C8D C11D 104.6(12) . . ?
C10D C8D C9D 108.9(8) . . ?
C11D C8D C9D 108.6(8) . . ?
C11D C8D C10D 109.9(8) . . ?
C13D C12D C6D 108.1(15) . . ?
C13D C12D C14D 110.0(9) . . ?
C13D C12D C15D 110.0(9) . . ?
C14D C12D C6D 110.7(17) . . ?
C14D C12D C15D 108.5(9) . . ?
C15D C12D C6D 109.5(16) . . ?
O1E C1E La1 59.6(3) . . ?
O1E C1E C2E 117.6(7) . . ?
O2E C1E La1 62.1(3) . . ?
O2E C1E O1E 121.7(6) . . ?
O2E C1E C2E 120.6(6) . . ?
C2E C1E La1 176.4(6) . . ?
C3E C2E C1E 118.1(8) . . ?
C3E C2E C7E 121.9(8) . . ?
C7E C2E C1E 120.0(8) . . ?
C2E C3E O4E 122.6(8) . . ?
C2E C3E C4E 118.3(8) . . ?
C4E C3E O4E 119.0(9) . . ?
C3E C4E C8E 123.7(9) . . ?
C5E C4E C3E 118.3(9) . . ?
C5E C4E C8E 117.9(9) . . ?
C4E C5E C6E 124.7(9) . . ?
C5E C6E C12E 121.3(10) . . ?
C7E C6E C5E 115.8(10) . . ?
C7E C6E C12E 122.7(11) . . ?
C2E C7E O3E 121.0(8) . . ?
C6E C7E O3E 117.6(9) . . ?
C6E C7E C2E 120.8(10) . . ?
C4E C8E C11E 107.8(13) . . ?
C9E C8E C4E 113.7(9) . . ?
C9E C8E C11E 106.6(8) . . ?
C10E C8E C4E 110.2(11) . . ?
C10E C8E C9E 110.7(8) . . ?
C10E C8E C11E 107.6(8) . . ?
C6E C12E C15E 107.1(10) . . ?
C13E C12E C6E 114.9(11) . . ?
C13E C12E C15E 93.7(12) . . ?
C14E C12E C6E 113.8(14) . . ?
C14E C12E C13E 127.1(13) . . ?
C14E C12E C15E 90.9(13) . . ?
O1F C1F N1F 118.1(6) . . ?
O1F C1F C2F 121.6(6) . . ?
N1F C1F C2F 120.4(6) . . ?
C3F C2F C1F 120.4(7) . . ?
C2F C3F C4F 120.1(7) . . ?
C5F C4F C3F 116.3(7) . . ?
N1F C5F Cl1F 115.4(6) . . ?
N1F C5F C4F 126.1(7) . . ?
C4F C5F Cl1F 118.4(6) . . ?
O1G C1G N1G 116.8(6) . . ?
O1G C1G C2G 122.9(7) . . ?
N1G C1G C2G 120.3(7) . . ?
C3G C2G C1G 121.3(8) . . ?
C2G C3G C4G 119.9(9) . . ?
C5G C4G C3G 116.2(8) . . ?
N1G C5G Cl1G 115.5(6) . . ?
N1G C5G C4G 125.3(8) . . ?
C4G C5G Cl1G 119.2(6) . . ?
O1H C1H N1H 112.6(6) . . ?
O1H C1H C2H 124.5(6) . . ?
N1H C1H C2H 122.9(6) . . ?
C3H C2H C1H 116.9(7) . . ?
C2H C3H C4H 121.4(8) . . ?
C5H C4H C3H 117.0(8) . . ?
N1H C5H Cl1H 115.3(6) . . ?
N1H C5H C4H 124.2(8) . . ?
C4H C5H Cl1H 120.5(6) . . ?
O1I C1I N1I 111.2(7) . . ?
O1I C1I C2I 126.0(8) . . ?
N1I C1I C2I 122.8(7) . . ?
C3I C2I C1I 118.0(11) . . ?
C2I C3I C4I 120.0(12) . . ?
C5I C4I C3I 118.3(10) . . ?
N1I C5I Cl1I 115.2(8) . . ?
N1I C5I C4I 123.7(10) . . ?
C4I C5I Cl1I 121.1(8) . . ?
C3S O2S Co4 118.7(13) . . ?
C1S N1S Co1 161.6(7) . . ?
N1S C1S C2S 179.6(12) . . ?

_smtbx_masks_special_details     
;
A solvent mask was applied, finding 618 electrons in
a volume of 3257 a^3 in 1 void per unit cell. This was assigned
disordered solvent: 40 H2O, 8 MeOH and 4 MeCN (624 electrons).
;

loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.080 0.059 0.648 35.6 4.8 ?
2 -0.500 0.371 -0.680 3257.9 618.8 '40 H2O, 8 MeOH, 4 MeCN'
3 0.080 0.441 0.148 35.6 4.8 ?
4 -0.080 0.559 0.852 35.6 4.8 ?
5 -0.080 0.941 0.352 35.6 4.8 ?
6 0.500 0.500 0.000 33.1 0.0 ?
7 0.500 0.000 0.500 33.1 0.0 ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_lca162
_database_code_depnum_ccdc_archive 'CCDC 1878756'
loop_
_audit_author_name
_audit_author_address
'E. Carolina Sanudo'
;Universitat de Barcelona
Spain
;
_audit_update_record             
;
2019-07-16 deposited with the CCDC.	2019-07-19 downloaded from the CCDC.
;
# Added during the CSD deposition process: Tuesday 16 July 2019 11:25 AM
# end Validation Reply Form

# start Validation Reply Form
_vrf_PLAT230_lca162              
;
PROBLEM: Hirshfeld Test Diff for    O3D      --C3D      .       13.8 s.u.
RESPONSE: Part of a SALO ligand.
;
_vrf_PLAT242_lca162              
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of       C12A Check
RESPONSE: The structure contains SALO ligans, with free-rotating tert-butyl groups that cause this. C12A is the quaternary carbon in a tert-butyk group.
;
_vrf_PLAT360_lca162              
;
PROBLEM: Short  C(sp3)-C(sp3) Bond  C12A     - C14A     .       1.32 Ang.
RESPONSE: Part of a disordered tert-butyl group of a SALO liigand.
;
# Added during the CSD deposition process: Tuesday 16 July 2019 11:23 AM
# end Validation Reply Form

_audit_creation_date             2019-07-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C97 H124 Cl4 Co4 Gd N5 O23, C H4 O [+ solvent]'
_chemical_formula_sum            'C98 H128 Cl4 Co4 Gd N5 O24 [+ solvent]'
_chemical_formula_weight         2294.85
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0037 0.0018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0071 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0121 0.0066 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1567 0.1695 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3515 1.0265 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.0926 4.1268 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   20.390(4)
_cell_length_b                   33.367(7)
_cell_length_c                   21.344(4)
_cell_angle_alpha                90
_cell_angle_beta                 115.83(3)
_cell_angle_gamma                90
_cell_volume                     13070(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    593
_cell_measurement_theta_min      1.722
_cell_measurement_theta_max      34.124
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.943
_exptl_absorpt_coefficient_mu    1.212
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XIA2: XSCALE'
_exptl_absorpt_special_details   XSCALE
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4812
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   0.988
_exptl_transmission_factor_min   0.943
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.816
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            242287
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.816
_diffrn_reflns_theta_full        25.938
_diffrn_reflns_theta_max         34.124
_diffrn_reflns_theta_min         1.722
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.816
_diffrn_measurement_device_type  'MDMD- Maatel'
_diffrn_measurement_method       'Phi scan'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.729
_diffrn_source                   'XALOC Beamline ALBA Cells'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                33898
_reflns_number_total             40697
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'XDS (Kabsch, 1993)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XIA2 (Kabsch, 1993)'
_computing_structure_solution    shelxt
_computing_molecular_graphics    ?
_computing_publication_material  ?
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_refine_diff_density_max         4.085
_refine_diff_density_min         -3.086
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1349
_refine_ls_number_reflns         40697
_refine_ls_number_restraints     855
_refine_ls_R_factor_all          0.0868
_refine_ls_R_factor_gt           0.0784
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1278P)²+23.1908P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2400
_refine_ls_wR_factor_ref         0.2475
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Shared sites
{O2E, O5E}
{O1E, O4E}
3. Restrained distances
 C0AA-O1S
 1.47 with sigma of 0.05
 C6D-C12D = C12D-C13D = C12D-C14D = C12D-C15D
 1.52208 with sigma of 0.05
 C4E-C12E = C12E-C13E = C12E-C14E = C12E-C15E
 1.57195 with sigma of 0.05
 C21E-C23E = C23E-C24E = C23E-C25E = C23E-C26E
 1.57195 with sigma of 0.05
 C19E-C27E = C27E-C28E = C27E-C29E = C27E-C30E
 1.57195 with sigma of 0.05
 C6E-C8E = C8E-C9E = C8E-C10E = C8E-C11E
 1.57195 with sigma of 0.05
 C13A-C14A = C13A-C15A = C14A-C15A
 1.57195 with sigma of 0.05
 C13D-C14D = C13D-C15D = C14D-C15D
 2.577998 with sigma of 0.05
 C13E-C14E = C13E-C15E = C14E-C15E
 2.577998 with sigma of 0.05
 C24E-C25E = C24E-C26E = C25E-C26E
 2.577998 with sigma of 0.05
 C28E-C29E = C28E-C30E = C29E-C30E
 2.577998 with sigma of 0.05
 C9E-C10E = C9E-C11E = C10E-C11E
 2.577998 with sigma of 0.05
 C6A-C12A = C12A-C13A = C12A-C14A = C12A-C15A
 1.57195 with sigma of 0.05
 O4A-C7A = O3A-C3A
 1.45 with sigma of 0.02
 C7A-O4A \\sim C3A-O3A
 with sigma of 0.005
4. Uiso/Uaniso restraints and constraints
O1E \\sim O2E \\sim O3E \\sim C1E \\sim C2E \\sim C3E \\sim C4E \\sim C5E \\sim
C6E \\sim C7E \\sim C8E \\sim C9E \\sim C10E \\sim C11E \\sim C12E \\sim C14E
\\sim C13E \\sim C15E \\sim O6E \\sim O4E \\sim O5E \\sim C16E \\sim C17E \\sim
C18E \\sim C19E \\sim C20E \\sim C21E \\sim C22E \\sim C23E \\sim C24E \\sim
C25E \\sim C26E \\sim C27E \\sim C28E \\sim C29E \\sim C30E: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C8A) \\sim Ueq, Uanis(C9A) \\sim Ueq, Uanis(C10A) \\sim Ueq, Uanis(C11A)
\\sim Ueq, Uanis(C12A) \\sim Ueq, Uanis(C13A) \\sim Ueq, Uanis(C14A) \\sim Ueq,
Uanis(C15A) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C8C) \\sim Ueq, Uanis(C9C) \\sim Ueq, Uanis(C10C) \\sim Ueq, Uanis(C11C)
\\sim Ueq, Uanis(C12C) \\sim Ueq, Uanis(C13C) \\sim Ueq, Uanis(C14C) \\sim Ueq,
Uanis(C15C) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C13D) \\sim Ueq, Uanis(C14D) \\sim Ueq, Uanis(C15D) \\sim Ueq: with sigma
of 0.02 and sigma for terminal atoms of 0.04
Uanis(C12E) \\sim Ueq, Uanis(C13E) \\sim Ueq, Uanis(C14E) \\sim Ueq,
Uanis(C15E) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C0AA) \\sim Ueq, Uanis(O1S) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O1E) \\sim Ueq, Uanis(O2E) \\sim Ueq, Uanis(O3E) \\sim Ueq, Uanis(C1E)
\\sim Ueq, Uanis(C2E) \\sim Ueq, Uanis(C3E) \\sim Ueq, Uanis(C4E) \\sim Ueq,
Uanis(C5E) \\sim Ueq, Uanis(C6E) \\sim Ueq, Uanis(C7E) \\sim Ueq, Uanis(C8E)
\\sim Ueq, Uanis(C9E) \\sim Ueq, Uanis(C10E) \\sim Ueq, Uanis(C11E) \\sim Ueq,
Uanis(C12E) \\sim Ueq, Uanis(C14E) \\sim Ueq, Uanis(C13E) \\sim Ueq,
Uanis(C15E) \\sim Ueq, Uanis(O6E) \\sim Ueq, Uanis(O4E) \\sim Ueq, Uanis(O5E)
\\sim Ueq, Uanis(C16E) \\sim Ueq, Uanis(C17E) \\sim Ueq, Uanis(C18E) \\sim Ueq,
Uanis(C19E) \\sim Ueq, Uanis(C20E) \\sim Ueq, Uanis(C21E) \\sim Ueq,
Uanis(C22E) \\sim Ueq, Uanis(C23E) \\sim Ueq, Uanis(C24E) \\sim Ueq,
Uanis(C25E) \\sim Ueq, Uanis(C26E) \\sim Ueq, Uanis(C27E) \\sim Ueq,
Uanis(C28E) \\sim Ueq, Uanis(C29E) \\sim Ueq, Uanis(C30E) \\sim Ueq: with sigma
of 0.02 and sigma for terminal atoms of 0.04
Uanis(O2E) = Uanis(O5E)
Uanis(O1E) = Uanis(O4E)
5. Others
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=FVAR(1)
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1.64*FVAR(2)
 Fixed Sof: O3A(0.5) H3A(0.5) O4A(0.5) H4A(0.5) H3AA(0.5) H7AA(0.5) O1E(0.5)
 O2E(0.5) O3E(0.5) H3E(0.5) C1E(0.5) C2E(0.5) C3E(0.5) C4E(0.5) C5E(0.5)
 H5E(0.5) C6E(0.5) C7E(0.5) H7E(0.5) C8E(0.5) C9E(0.5) H9EA(0.5) H9EB(0.5)
 H9EC(0.5) C10E(0.5) H10M(0.5) H10N(0.5) H10O(0.5) C11E(0.5) H11M(0.5)
 H11N(0.5) H11O(0.5) C12E(0.5) C14E(0.5) H14M(0.5) H14N(0.5) H14O(0.5)
 C13E(0.5) H13M(0.5) H13N(0.5) H13O(0.5) C15E(0.5) H15M(0.5) H15N(0.5)
 H15O(0.5) O6E(0.5) H6E(0.5) O4E(0.5) O5E(0.5) C16E(0.5) C17E(0.5) C18E(0.5)
 C19E(0.5) C20E(0.5) H20E(0.5) C21E(0.5) C22E(0.5) H22E(0.5) C23E(0.5)
 C24E(0.5) H24A(0.5) H24B(0.5) H24C(0.5) C25E(0.5) H25A(0.5) H25B(0.5)
 H25C(0.5) C26E(0.5) H26A(0.5) H26B(0.5) H26C(0.5) C27E(0.5) C28E(0.5)
 H28A(0.5) H28B(0.5) H28C(0.5) C29E(0.5) H29A(0.5) H29B(0.5) H29C(0.5)
 C30E(0.5) H30A(0.5) H30B(0.5) H30C(0.5)
6.a Rotating group:
 O7(H7A,H7B), O1W(H1WA,H1WB)
6.b Me refined with riding coordinates:
 C15B(H15D,H15E,H15F)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C12(H12), C13(H13), C14(H14),
 C17(H17), C18(H18), C19(H19), C3A(H3AA), C5A(H5A), C7A(H7AA), C5B(H5B),
 C7B(H7BA), C5C(H5C), C7C(H7C), C5D(H5D), C7D(H7D), C5E(H5E), C7E(H7E),
 C20E(H20E), C22E(H22E)
6.d Fitted hexagon refined as free rotating group:
 C2A(C3A,C4A,C5A,C6A,C7A), C2E(C3E,C4E,C5E,C6E,C7E), C17E(C18E,C19E,C20E,C21E,
 C22E)
6.e Tetrahedral OH refined with riding coordinates:
 O3A(H3A), O4A(H4A), O3E(H3E), O6E(H6E)
6.f Idealised Me refined with riding coordinates:
 C22(H22A,H22B,H22C), C9A(H9AA,H9AB,H9AC), C10A(H10A,H10B,H10C), C11A(H11A,
 H11B,H11C), C13A(H13A,H13B,H13C), C14A(H14A,H14B,H14C), C13D(H13D,H13E,H13F),
 C15A(H15A,H15B,H15C), C14D(H14D,H14E,H14F), C9B(H9BA,H9BB,H9BC), C10B(H10D,
 H10E,H10F), C11B(H11D,H11E,H11F), C13B(H13G,H13H,H13I), C14B(H14G,H14H,H14I),
 C15D(H15G,H15H,H15I), C9C(H9CA,H9CB,H9CC), C10C(H10G,H10H,H10I), C11C(H11G,
 H11H,H11I), C13C(H13J,H13K,H13L), C14C(H14J,H14K,H14L), C15C(H15J,H15K,H15L),
 C9D(H9DA,H9DB,H9DC), C10D(H10J,H10K,H10L), C11D(H11J,H11K,H11L), C9E(H9EA,H9EB,
 H9EC), C10E(H10M,H10N,H10O), C11E(H11M,H11N,H11O), C14E(H14M,H14N,H14O),
 C13E(H13M,H13N,H13O), C15E(H15M,H15N,H15O), C24E(H24A,H24B,H24C), C25E(H25A,
 H25B,H25C), C26E(H26A,H26B,H26C), C28E(H28A,H28B,H28C), C29E(H29A,H29B,H29C),
 C30E(H30A,H30B,H30C), C0AA(H0AA,H0AB,H0AC)
6.g Idealised tetrahedral OH refined as rotating group:
 O3B(H3B), O3C(H3C), O3D(H3D), O1S(H1S)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.63528(2) 0.74100(2) 0.62174(2) 0.04632(7) Uani 1 1 d . . . . .
Cl1 Cl 0.82926(10) 0.60662(6) 0.54242(10) 0.0907(5) Uani 1 1 d . . . . .
N1 N 0.7303(2) 0.65871(12) 0.5354(2) 0.0548(8) Uani 1 1 d . . . . .
C1 C 0.6856(3) 0.69087(15) 0.5068(3) 0.0565(10) Uani 1 1 d . . . . .
O1 O 0.54542(15) 0.68967(9) 0.58960(15) 0.0464(6) Uani 1 1 d . . . . .
Co1 Co 0.53904(3) 0.66731(2) 0.49593(3) 0.04706(12) Uani 1 1 d . . . . .
Cl2 Cl 0.80534(10) 0.52893(5) 0.64146(14) 0.1148(8) Uani 1 1 d . . . . .
C2 C 0.6915(3) 0.7144(2) 0.4540(3) 0.0730(15) Uani 1 1 d . . . . .
H2 H 0.6615 0.7366 0.4358 0.088 Uiso 1 1 calc R . . . .
N2 N 0.6916(2) 0.57639(12) 0.5919(2) 0.0614(10) Uani 1 1 d . . . . .
O2 O 0.73320(15) 0.69447(9) 0.66735(15) 0.0471(6) Uani 1 1 d . . . . .
Co2 Co 0.56391(3) 0.63738(2) 0.64359(3) 0.04870(13) Uani 1 1 d . . . . .
Co3 Co 0.72133(3) 0.63815(2) 0.62665(3) 0.04863(13) Uani 1 1 d . . . . .
Cl3 Cl 0.45506(10) 0.61514(5) 0.72783(9) 0.0868(5) Uani 1 1 d . . . . .
C3 C 0.7417(4) 0.7042(3) 0.4302(4) 0.097(2) Uani 1 1 d . . . . .
H3 H 0.7467 0.7198 0.3964 0.116 Uiso 1 1 calc R . . . .
N3 N 0.5502(2) 0.66758(12) 0.7262(2) 0.0559(9) Uani 1 1 d . . . . .
O3 O 0.63670(16) 0.69858(9) 0.52877(16) 0.0495(6) Uani 1 1 d . . . . .
Cl4 Cl 0.50217(12) 0.52678(5) 0.66190(11) 0.1040(6) Uani 1 1 d . . . . .
O4 O 0.60483(17) 0.62241(9) 0.56477(16) 0.0497(6) Uani 1 1 d . . . . .
N4 N 0.6058(3) 0.58078(13) 0.6968(3) 0.0680(11) Uani 1 1 d . . . . .
C4 C 0.7854(4) 0.6702(3) 0.4572(4) 0.094(2) Uani 1 1 d . . . . .
H4 H 0.8187 0.6622 0.4407 0.113 Uiso 1 1 calc R . . . .
Co4 Co 0.74108(3) 0.68078(2) 0.76502(3) 0.05262(14) Uani 1 1 d . . . . .
O5 O 0.63992(16) 0.70842(9) 0.72547(16) 0.0511(6) Uani 1 1 d . . . . .
C5 C 0.7777(3) 0.64914(19) 0.5088(3) 0.0685(13) Uani 1 1 d . . . . .
N5 N 0.5546(3) 0.64092(15) 0.4138(2) 0.0661(10) Uani 1 1 d . . . . .
O6 O 0.68256(18) 0.63002(9) 0.70883(16) 0.0541(7) Uani 1 1 d . . . . .
C6 C 0.6204(3) 0.58485(14) 0.5565(3) 0.0568(10) Uani 1 1 d . . . . .
C7 C 0.5687(3) 0.55611(16) 0.5153(3) 0.0659(12) Uani 1 1 d . . . . .
H7 H 0.5199 0.5626 0.4891 0.079 Uiso 1 1 calc R . . . .
O7 O 0.7375(3) 0.66308(17) 0.8586(2) 0.1013(16) Uani 1 1 d . . . . .
H7A H 0.7801 0.6659 0.8944 0.152 Uiso 1 1 d GR . . . .
H7B H 0.7295 0.6372 0.8581 0.152 Uiso 1 1 d GR . . . .
C8 C 0.5951(4) 0.51770(19) 0.5164(4) 0.0847(18) Uani 1 1 d . . . . .
H8 H 0.5624 0.4979 0.4907 0.102 Uiso 1 1 calc R . . . .
C9 C 0.6664(4) 0.5076(2) 0.5534(5) 0.101(3) Uani 1 1 d . . . . .
H9 H 0.6832 0.4817 0.5534 0.121 Uiso 1 1 calc R . . . .
C10 C 0.7134(3) 0.53878(17) 0.5918(4) 0.0822(18) Uani 1 1 d . . . . .
C11 C 0.5889(2) 0.70220(14) 0.7459(2) 0.0537(9) Uani 1 1 d . . . . .
C12 C 0.5744(3) 0.73123(18) 0.7869(3) 0.0647(12) Uani 1 1 d . . . . .
H12 H 0.6004 0.7552 0.7986 0.078 Uiso 1 1 calc R . . . .
C13 C 0.5215(4) 0.7235(2) 0.8090(3) 0.0766(16) Uani 1 1 d . . . . .
H13 H 0.5112 0.7423 0.8357 0.092 Uiso 1 1 calc R . . . .
C14 C 0.4833(4) 0.6871(2) 0.7909(3) 0.0794(17) Uani 1 1 d . . . . .
H14 H 0.4477 0.6810 0.8056 0.095 Uiso 1 1 calc R . . . .
C15 C 0.5002(3) 0.66077(18) 0.7505(3) 0.0671(13) Uani 1 1 d . . . . .
C16 C 0.6750(3) 0.59360(17) 0.7287(3) 0.0674(12) Uani 1 1 d . . . . .
C17 C 0.7318(5) 0.5699(2) 0.7774(4) 0.104(3) Uani 1 1 d . . . . .
H17 H 0.7783 0.5804 0.8024 0.125 Uiso 1 1 calc R . . . .
C18 C 0.7160(7) 0.5315(3) 0.7863(6) 0.161(5) Uani 1 1 d . . . . .
H18 H 0.7536 0.5141 0.8127 0.193 Uiso 1 1 calc R . . . .
C19 C 0.6445(6) 0.5177(3) 0.7565(6) 0.134(4) Uani 1 1 d . . . . .
H19 H 0.6324 0.4927 0.7677 0.161 Uiso 1 1 calc R . . . .
C20 C 0.5920(5) 0.5430(2) 0.7092(4) 0.095(2) Uani 1 1 d . . . . .
C21 C 0.5788(4) 0.6273(3) 0.3797(3) 0.093(2) Uani 1 1 d . . . . .
C22 C 0.6141(7) 0.6096(4) 0.3395(5) 0.166(5) Uani 1 1 d . . . . .
H22A H 0.5785 0.6055 0.2924 0.249 Uiso 1 1 calc R . . . .
H22B H 0.6355 0.5844 0.3598 0.249 Uiso 1 1 calc R . . . .
H22C H 0.6513 0.6274 0.3401 0.249 Uiso 1 1 calc R . . . .
O1A O 0.5482(2) 0.77756(11) 0.6530(2) 0.0641(8) Uani 1 1 d . . . . .
C1A C 0.5667(3) 0.81186(16) 0.6421(3) 0.0677(13) Uani 1 1 d . . . . .
O2A O 0.6193(2) 0.81597(11) 0.6235(2) 0.0693(9) Uani 1 1 d . . . . .
O3A O 0.4454(3) 0.80344(17) 0.6755(4) 0.0559(14) Uani 0.5 1 d D . P A 1
H3A H 0.4669 0.7867 0.6633 0.084 Uiso 0.5 1 calc R . P A 1
O4A O 0.6178(7) 0.8920(4) 0.6334(7) 0.152(6) Uani 0.5 1 d D . P B 2
H4A H 0.6376 0.8703 0.6352 0.228 Uiso 0.5 1 calc R . P B 2
C2A C 0.5312(2) 0.84797(10) 0.6549(2) 0.0759(16) Uani 1 1 d . . . . .
C3A C 0.4727(3) 0.84333(10) 0.6714(3) 0.0826(17) Uani 1 1 d DG . . . .
H3AA H 0.4575 0.8178 0.6766 0.099 Uiso 0.5 1 calc R . P A 2
C4A C 0.4369(3) 0.87686(14) 0.6799(3) 0.104(3) Uani 1 1 d G . . . .
C5A C 0.4596(3) 0.91502(11) 0.6720(3) 0.121(3) Uani 1 1 d G . . . .
H5A H 0.4357 0.9375 0.6777 0.145 Uiso 1 1 calc R . . . .
C6A C 0.5181(3) 0.91966(9) 0.6556(3) 0.103(3) Uani 1 1 d DG . . . .
C7A C 0.5539(2) 0.88613(12) 0.6470(2) 0.0774(16) Uani 1 1 d DG . . . .
H7AA H 0.5930 0.8892 0.6361 0.093 Uiso 0.5 1 calc R . P B 1
C8A C 0.3688(6) 0.8709(3) 0.6954(6) 0.122(3) Uani 1 1 d . U . . .
C9A C 0.3849(5) 0.8461(4) 0.7581(5) 0.127(3) Uani 1 1 d . U . . .
H9AA H 0.3403 0.8354 0.7560 0.191 Uiso 1 1 calc R . . . .
H9AB H 0.4082 0.8623 0.7990 0.191 Uiso 1 1 calc R . . . .
H9AC H 0.4166 0.8244 0.7597 0.191 Uiso 1 1 calc R . . . .
C10A C 0.3033(6) 0.8461(4) 0.6286(5) 0.145(4) Uani 1 1 d . U . . .
H10A H 0.2574 0.8593 0.6155 0.218 Uiso 1 1 calc R . . . .
H10B H 0.3002 0.8191 0.6426 0.218 Uiso 1 1 calc R . . . .
H10C H 0.3151 0.8457 0.5896 0.218 Uiso 1 1 calc R . . . .
C11A C 0.3322(9) 0.9098(4) 0.6947(11) 0.218(8) Uani 1 1 d . U . . .
H11A H 0.3650 0.9315 0.7000 0.326 Uiso 1 1 calc R . . . .
H11B H 0.3185 0.9102 0.7325 0.326 Uiso 1 1 calc R . . . .
H11C H 0.2894 0.9125 0.6514 0.326 Uiso 1 1 calc R . . . .
C12A C 0.5410(6) 0.9626(2) 0.6479(5) 0.113(3) Uani 1 1 d D U . . .
C13A C 0.5835(9) 0.9647(3) 0.6105(9) 0.195(7) Uani 1 1 d D U . . .
H13A H 0.5848 0.9389 0.5913 0.293 Uiso 1 1 calc R . . . .
H13B H 0.6321 0.9729 0.6412 0.293 Uiso 1 1 calc R . . . .
H13C H 0.5623 0.9839 0.5734 0.293 Uiso 1 1 calc R . . . .
C12D C 0.2514(5) 0.7765(4) 0.2398(6) 0.146(5) Uani 1 1 d D . . . .
C14A C 0.5664(12) 0.9855(5) 0.7040(9) 0.245(9) Uani 1 1 d D U . . .
H14A H 0.6156 0.9932 0.7151 0.367 Uiso 1 1 calc R . . . .
H14B H 0.5655 0.9709 0.7424 0.367 Uiso 1 1 calc R . . . .
H14C H 0.5366 1.0090 0.6953 0.367 Uiso 1 1 calc R . . . .
C13D C 0.1947(9) 0.8100(6) 0.2121(9) 0.310(13) Uani 1 1 d D U . . .
H13D H 0.2165 0.8333 0.2027 0.466 Uiso 1 1 calc R . . . .
H13E H 0.1774 0.8164 0.2462 0.466 Uiso 1 1 calc R . . . .
H13F H 0.1545 0.8013 0.1700 0.466 Uiso 1 1 calc R . . . .
C15A C 0.4744(11) 0.9872(5) 0.6049(13) 0.290(11) Uani 1 1 d D U . . .
H15A H 0.4890 1.0136 0.5987 0.435 Uiso 1 1 calc R . . . .
H15B H 0.4436 0.9888 0.6284 0.435 Uiso 1 1 calc R . . . .
H15C H 0.4481 0.9747 0.5603 0.435 Uiso 1 1 calc R . . . .
C14D C 0.2835(12) 0.7754(8) 0.1829(9) 0.294(12) Uani 1 1 d D U . . .
H14D H 0.2466 0.7840 0.1386 0.442 Uiso 1 1 calc R . . . .
H14E H 0.2982 0.7485 0.1789 0.442 Uiso 1 1 calc R . . . .
H14F H 0.3248 0.7929 0.1972 0.442 Uiso 1 1 calc R . . . .
C1B C 0.7845(3) 0.76558(16) 0.7813(3) 0.0600(12) Uani 1 1 d . . . . .
O1B O 0.73307(19) 0.77404(10) 0.72401(19) 0.0592(8) Uani 1 1 d . . . . .
C2B C 0.8363(3) 0.79929(18) 0.8209(3) 0.0657(13) Uani 1 1 d . . . . .
O2B O 0.79729(18) 0.73138(11) 0.81048(18) 0.0590(7) Uani 1 1 d . . . . .
C3B C 0.8212(4) 0.83870(18) 0.8008(3) 0.0737(16) Uani 1 1 d . . . . .
O3B O 0.7613(3) 0.84880(13) 0.7452(3) 0.0847(12) Uani 1 1 d . . . . .
H3B H 0.7330 0.8298 0.7331 0.127 Uiso 1 1 calc GR . . . .
C4B C 0.8703(5) 0.8693(2) 0.8403(4) 0.094(2) Uani 1 1 d . . . . .
C5B C 0.9312(5) 0.8589(3) 0.8964(4) 0.099(3) Uani 1 1 d . . . . .
H5B H 0.9634 0.8791 0.9213 0.119 Uiso 1 1 calc R . . . .
C6B C 0.9486(4) 0.8201(3) 0.9194(4) 0.104(3) Uani 1 1 d . . . . .
C7B C 0.8998(3) 0.7896(2) 0.8808(3) 0.0825(17) Uani 1 1 d . . . . .
H7BA H 0.9096 0.7630 0.8950 0.099 Uiso 1 1 calc R . . . .
C8B C 0.8543(6) 0.9135(3) 0.8234(6) 0.126(4) Uani 1 1 d . . . . .
C9B C 0.7825(8) 0.9249(3) 0.8230(8) 0.180(7) Uani 1 1 d . . . . .
H9BA H 0.7683 0.9511 0.8029 0.269 Uiso 1 1 calc R . . . .
H9BB H 0.7875 0.9251 0.8699 0.269 Uiso 1 1 calc R . . . .
H9BC H 0.7459 0.9057 0.7960 0.269 Uiso 1 1 calc R . . . .
C10B C 0.8497(7) 0.9221(3) 0.7502(6) 0.148(5) Uani 1 1 d . . . . .
H10D H 0.8159 0.9038 0.7171 0.223 Uiso 1 1 calc R . . . .
H10E H 0.8969 0.9187 0.7513 0.223 Uiso 1 1 calc R . . . .
H10F H 0.8333 0.9491 0.7368 0.223 Uiso 1 1 calc R . . . .
C11B C 0.9163(8) 0.9412(3) 0.8753(7) 0.185(6) Uani 1 1 d . . . . .
H11D H 0.9616 0.9345 0.8742 0.278 Uiso 1 1 calc R . . . .
H11E H 0.9208 0.9373 0.9216 0.278 Uiso 1 1 calc R . . . .
H11F H 0.9045 0.9687 0.8621 0.278 Uiso 1 1 calc R . . . .
C12B C 1.0169(5) 0.8102(4) 0.9859(5) 0.130(4) Uani 1 1 d . . . . .
C13B C 1.0210(10) 0.8362(6) 1.0458(7) 0.228(9) Uani 1 1 d . . . . .
H13G H 1.0309 0.8634 1.0380 0.342 Uiso 1 1 calc R . . . .
H13H H 1.0592 0.8267 1.0885 0.342 Uiso 1 1 calc R . . . .
H13I H 0.9754 0.8350 1.0488 0.342 Uiso 1 1 calc R . . . .
C14B C 1.0844(7) 0.8232(6) 0.9741(9) 0.242(10) Uani 1 1 d . . . . .
H14G H 1.0929 0.8037 0.9453 0.362 Uiso 1 1 calc R . . . .
H14H H 1.1266 0.8249 1.0182 0.362 Uiso 1 1 calc R . . . .
H14I H 1.0752 0.8489 0.9516 0.362 Uiso 1 1 calc R . . . .
C15B C 1.0231(8) 0.7673(4) 1.0069(7) 0.209(9) Uani 1 1 d . . . . .
H15D H 1.0206 0.7508 0.9691 0.313 Uiso 1 1 calc R . . . .
H15E H 1.0688 0.7630 1.0467 0.313 Uiso 1 1 calc R . . . .
H15F H 0.9839 0.7605 1.0184 0.313 Uiso 1 1 calc R . . . .
C15D C 0.2218(11) 0.7386(5) 0.2443(12) 0.275(12) Uani 1 1 d D U . . .
H15G H 0.1834 0.7317 0.1997 0.412 Uiso 1 1 calc R . . . .
H15H H 0.2026 0.7399 0.2781 0.412 Uiso 1 1 calc R . . . .
H15I H 0.2593 0.7186 0.2580 0.412 Uiso 1 1 calc R . . . .
C1C C 0.4231(2) 0.62000(14) 0.5166(2) 0.0531(9) Uani 1 1 d . . . . .
O1C O 0.44395(17) 0.63513(10) 0.47336(17) 0.0552(7) Uani 1 1 d . . . . .
C2C C 0.3468(3) 0.60495(14) 0.4898(3) 0.0580(10) Uani 1 1 d . . . . .
O2C O 0.46325(19) 0.61603(11) 0.58104(18) 0.0612(8) Uani 1 1 d . . . . .
C3C C 0.2962(3) 0.60916(18) 0.4185(3) 0.0681(13) Uani 1 1 d . . . . .
O3C O 0.3172(2) 0.6277(2) 0.3745(2) 0.0977(16) Uani 1 1 d . . . . .
H3C H 0.3508 0.6431 0.3964 0.147 Uiso 1 1 calc GR . . . .
C4C C 0.2244(3) 0.59563(19) 0.3963(3) 0.0718(14) Uani 1 1 d . . . . .
C5C C 0.2060(3) 0.57742(18) 0.4442(4) 0.0730(14) Uani 1 1 d . . . . .
H5C H 0.1588 0.5676 0.4289 0.088 Uiso 1 1 calc R . . . .
C6C C 0.2531(3) 0.57280(19) 0.5134(3) 0.0744(15) Uani 1 1 d . . . . .
C7C C 0.3241(3) 0.58707(17) 0.5357(3) 0.0674(12) Uani 1 1 d . . . . .
H7C H 0.3570 0.5845 0.5823 0.081 Uiso 1 1 calc R . . . .
C8C C 0.1680(4) 0.6004(3) 0.3198(5) 0.112(3) Uani 1 1 d . U . . .
C9C C 0.1948(5) 0.5754(5) 0.2718(5) 0.182(6) Uani 1 1 d . U . . .
H9CA H 0.1704 0.5850 0.2248 0.273 Uiso 1 1 calc R . . . .
H9CB H 0.1836 0.5476 0.2733 0.273 Uiso 1 1 calc R . . . .
H9CC H 0.2464 0.5786 0.2884 0.273 Uiso 1 1 calc R . . . .
C10C C 0.1581(5) 0.6441(4) 0.3005(7) 0.177(6) Uani 1 1 d . U . . .
H10G H 0.1965 0.6527 0.2890 0.266 Uiso 1 1 calc R . . . .
H10H H 0.1596 0.6595 0.3391 0.266 Uiso 1 1 calc R . . . .
H10I H 0.1119 0.6479 0.2610 0.266 Uiso 1 1 calc R . . . .
C11C C 0.0937(4) 0.5831(3) 0.3083(5) 0.130(4) Uani 1 1 d . U . . .
H11G H 0.0593 0.5871 0.2607 0.194 Uiso 1 1 calc R . . . .
H11H H 0.0768 0.5966 0.3383 0.194 Uiso 1 1 calc R . . . .
H11I H 0.0986 0.5550 0.3187 0.194 Uiso 1 1 calc R . . . .
C12C C 0.2309(5) 0.5514(3) 0.5646(4) 0.114(3) Uani 1 1 d . U . . .
C13C C 0.1534(5) 0.5392(5) 0.5354(7) 0.185(6) Uani 1 1 d . U . . .
H13J H 0.1233 0.5625 0.5280 0.278 Uiso 1 1 calc R . . . .
H13K H 0.1463 0.5214 0.5673 0.278 Uiso 1 1 calc R . . . .
H13L H 0.1402 0.5256 0.4918 0.278 Uiso 1 1 calc R . . . .
C14C C 0.2760(8) 0.5217(7) 0.6008(11) 0.291(13) Uani 1 1 d . U . . .
H14J H 0.2787 0.5020 0.5691 0.436 Uiso 1 1 calc R . . . .
H14K H 0.2579 0.5093 0.6308 0.436 Uiso 1 1 calc R . . . .
H14L H 0.3237 0.5324 0.6284 0.436 Uiso 1 1 calc R . . . .
C15C C 0.2440(10) 0.5787(7) 0.6238(9) 0.263(11) Uani 1 1 d . U . . .
H15J H 0.2450 0.6059 0.6097 0.395 Uiso 1 1 calc R . . . .
H15K H 0.2898 0.5722 0.6621 0.395 Uiso 1 1 calc R . . . .
H15L H 0.2056 0.5756 0.6380 0.395 Uiso 1 1 calc R . . . .
C1D C 0.4844(2) 0.74997(15) 0.4571(2) 0.0522(9) Uani 1 1 d . . . . .
O1D O 0.53674(19) 0.76347(10) 0.51205(18) 0.0576(7) Uani 1 1 d . . . . .
C2D C 0.4250(3) 0.77821(15) 0.4128(3) 0.0571(10) Uani 1 1 d . . . . .
O2D O 0.47908(17) 0.71381(10) 0.43789(17) 0.0554(7) Uani 1 1 d . . . . .
C3D C 0.4282(3) 0.81877(17) 0.4306(3) 0.0643(12) Uani 1 1 d . . . . .
O3D O 0.4869(4) 0.83364(17) 0.4889(3) 0.1096(18) Uani 1 1 d . . . . .
H3D H 0.5011 0.8165 0.5195 0.164 Uiso 1 1 calc GR . . . .
C4D C 0.3749(4) 0.8460(2) 0.3907(4) 0.0806(17) Uani 1 1 d . . . . .
C5D C 0.3208(4) 0.8312(2) 0.3314(4) 0.0871(19) Uani 1 1 d . . . . .
H5D H 0.2859 0.8491 0.3024 0.105 Uiso 1 1 calc R . . . .
C6D C 0.3135(3) 0.7910(2) 0.3106(4) 0.0864(19) Uani 1 1 d D . . . .
C7D C 0.3677(3) 0.7649(2) 0.3541(3) 0.0727(14) Uani 1 1 d . . . . .
H7D H 0.3646 0.7378 0.3428 0.087 Uiso 1 1 calc R . . . .
C8D C 0.3808(5) 0.8908(2) 0.4108(4) 0.103(3) Uani 1 1 d . . . . .
C9D C 0.3187(8) 0.9150(3) 0.3543(7) 0.182(6) Uani 1 1 d . . . . .
H9DA H 0.3268 0.9167 0.3133 0.273 Uiso 1 1 calc R . . . .
H9DB H 0.3176 0.9415 0.3713 0.273 Uiso 1 1 calc R . . . .
H9DC H 0.2730 0.9019 0.3430 0.273 Uiso 1 1 calc R . . . .
C10D C 0.4522(7) 0.9088(3) 0.4200(6) 0.133(4) Uani 1 1 d . . . . .
H10J H 0.4554 0.9081 0.3765 0.200 Uiso 1 1 calc R . . . .
H10K H 0.4917 0.8937 0.4541 0.200 Uiso 1 1 calc R . . . .
H10L H 0.4551 0.9361 0.4354 0.200 Uiso 1 1 calc R . . . .
C11D C 0.3772(6) 0.8946(4) 0.4827(5) 0.146(4) Uani 1 1 d . . . . .
H11J H 0.3718 0.9222 0.4918 0.218 Uiso 1 1 calc R . . . .
H11K H 0.4214 0.8842 0.5190 0.218 Uiso 1 1 calc R . . . .
H11L H 0.3364 0.8796 0.4812 0.218 Uiso 1 1 calc R . . . .
O1E O 0.8402(2) 0.65216(14) 0.7943(2) 0.0758(10) Uani 0.5 1 d . U P C 1
O2E O 0.82594(18) 0.62488(11) 0.69304(19) 0.0629(8) Uani 0.5 1 d . U P C 1
O3E O 0.9558(6) 0.6320(5) 0.9057(7) 0.132(4) Uani 0.5 1 d . U P C 1
H3E H 0.9822 0.6510 0.9253 0.197 Uiso 0.5 1 calc R . P C 1
C1E C 0.8604(17) 0.6358(9) 0.7509(16) 0.074(2) Uani 0.5 1 d . U P C 1
C2E C 0.9376(4) 0.6119(3) 0.7904(5) 0.084(2) Uani 0.5 1 d . U P C 1
C3E C 0.9811(5) 0.6136(4) 0.8617(5) 0.099(3) Uani 0.5 1 d G U P C 1
C4E C 1.0507(5) 0.5972(4) 0.8898(4) 0.119(3) Uani 0.5 1 d DG U P C 1
C5E C 1.0768(4) 0.5790(4) 0.8465(6) 0.112(3) Uani 0.5 1 d G U P C 1
H5E H 1.1233 0.5680 0.8652 0.135 Uiso 0.5 1 calc R . P C 1
C6E C 1.0333(6) 0.5774(4) 0.7751(6) 0.104(3) Uani 0.5 1 d DG U P C 1
C7E C 0.9637(6) 0.5938(4) 0.7471(4) 0.090(3) Uani 0.5 1 d G U P C 1
H7E H 0.9346 0.5927 0.6993 0.108 Uiso 0.5 1 calc R . P C 1
C8E C 1.0589(13) 0.5583(8) 0.7206(14) 0.114(3) Uani 0.5 1 d D U P C 1
C9E C 1.0187(9) 0.5210(6) 0.7173(12) 0.128(5) Uani 0.5 1 d D U P C 1
H9EA H 0.9734 0.5211 0.6759 0.192 Uiso 0.5 1 calc R . P C 1
H9EB H 1.0091 0.5192 0.7574 0.192 Uiso 0.5 1 calc R . P C 1
H9EC H 1.0473 0.4984 0.7163 0.192 Uiso 0.5 1 calc R . P C 1
C10E C 1.0430(11) 0.5787(7) 0.6523(11) 0.139(5) Uani 0.5 1 d D U P C 1
H10M H 1.0764 0.5691 0.6350 0.208 Uiso 0.5 1 calc R . P C 1
H10N H 1.0485 0.6071 0.6594 0.208 Uiso 0.5 1 calc R . P C 1
H10O H 0.9940 0.5727 0.6192 0.208 Uiso 0.5 1 calc R . P C 1
C11E C 1.1399(9) 0.5468(7) 0.7507(11) 0.117(5) Uani 0.5 1 d D U P C 1
H11M H 1.1471 0.5212 0.7731 0.176 Uiso 0.5 1 calc R . P C 1
H11N H 1.1685 0.5667 0.7840 0.176 Uiso 0.5 1 calc R . P C 1
H11O H 1.1546 0.5455 0.7137 0.176 Uiso 0.5 1 calc R . P C 1
C12E C 1.0993(11) 0.5970(8) 0.9735(12) 0.149(5) Uani 0.5 1 d D U P C 1
C14E C 1.0519(14) 0.5757(9) 1.0106(15) 0.193(10) Uani 0.5 1 d D U P C 1
H14M H 1.0089 0.5912 1.0009 0.289 Uiso 0.5 1 calc R . P C 1
H14N H 1.0811 0.5744 1.0600 0.289 Uiso 0.5 1 calc R . P C 1
H14O H 1.0382 0.5491 0.9924 0.289 Uiso 0.5 1 calc R . P C 1
C13E C 1.1724(9) 0.5722(8) 0.9955(12) 0.173(9) Uani 0.5 1 d D U P C 1
H13M H 1.1781 0.5648 0.9546 0.260 Uiso 0.5 1 calc R . P C 1
H13N H 1.1703 0.5484 1.0199 0.260 Uiso 0.5 1 calc R . P C 1
H13O H 1.2131 0.5883 1.0253 0.260 Uiso 0.5 1 calc R . P C 1
C15E C 1.1140(15) 0.6399(7) 1.0093(15) 0.169(8) Uani 0.5 1 d D U P C 1
H15M H 1.1544 0.6523 1.0052 0.253 Uiso 0.5 1 calc R . P C 1
H15N H 1.1251 0.6369 1.0577 0.253 Uiso 0.5 1 calc R . P C 1
H15O H 1.0714 0.6563 0.9869 0.253 Uiso 0.5 1 calc R . P C 1
O6E O 0.9716(5) 0.6803(4) 0.8704(6) 0.106(3) Uani 0.5 1 d . U P C 2
H6E H 0.9885 0.7023 0.8685 0.159 Uiso 0.5 1 calc R . P C 2
O4E O 0.8402(2) 0.65216(14) 0.7943(2) 0.0758(10) Uani 0.5 1 d . U P C 2
O5E O 0.82594(18) 0.62488(11) 0.69304(19) 0.0629(8) Uani 0.5 1 d . U P C 2
C16E C 0.8655(18) 0.6314(10) 0.7582(16) 0.074(2) Uani 0.5 1 d . U P C 2
C17E C 0.9442(3) 0.6311(3) 0.7782(5) 0.082(2) Uani 0.5 1 d . U P C 2
C18E C 0.9944(4) 0.6519(3) 0.8354(5) 0.088(2) Uani 0.5 1 d G U P C 2
C19E C 1.0685(4) 0.6448(3) 0.8589(5) 0.104(3) Uani 0.5 1 d DG U P C 2
C20E C 1.0924(4) 0.6168(4) 0.8251(6) 0.104(3) Uani 0.5 1 d G U P C 2
H20E H 1.1420 0.6120 0.8409 0.125 Uiso 0.5 1 calc R . P C 2
C21E C 1.0422(6) 0.5960(3) 0.7679(6) 0.101(3) Uani 0.5 1 d DG U P C 2
C22E C 0.9681(5) 0.6031(3) 0.7445(5) 0.088(3) Uani 0.5 1 d G U P C 2
H22E H 0.9344 0.5892 0.7062 0.106 Uiso 0.5 1 calc R . P C 2
C23E C 1.0692(12) 0.5670(7) 0.7266(14) 0.112(3) Uani 0.5 1 d D U P C 2
C24E C 1.0080(9) 0.5442(7) 0.6641(11) 0.126(5) Uani 0.5 1 d D U P C 2
H24A H 0.9827 0.5626 0.6268 0.189 Uiso 0.5 1 calc R . P C 2
H24B H 0.9742 0.5325 0.6791 0.189 Uiso 0.5 1 calc R . P C 2
H24C H 1.0296 0.5234 0.6481 0.189 Uiso 0.5 1 calc R . P C 2
C25E C 1.1154(12) 0.5949(7) 0.7033(13) 0.155(6) Uani 0.5 1 d D U P C 2
H25A H 1.1537 0.5797 0.6999 0.233 Uiso 0.5 1 calc R . P C 2
H25B H 1.1362 0.6160 0.7368 0.233 Uiso 0.5 1 calc R . P C 2
H25C H 1.0849 0.6063 0.6587 0.233 Uiso 0.5 1 calc R . P C 2
C26E C 1.1249(11) 0.5389(6) 0.7820(11) 0.125(6) Uani 0.5 1 d D U P C 2
H26A H 1.1256 0.5135 0.7610 0.188 Uiso 0.5 1 calc R . P C 2
H26B H 1.1111 0.5349 0.8192 0.188 Uiso 0.5 1 calc R . P C 2
H26C H 1.1725 0.5507 0.8001 0.188 Uiso 0.5 1 calc R . P C 2
C27E C 1.1263(8) 0.6728(7) 0.9184(11) 0.121(4) Uani 0.5 1 d D U P C 2
C28E C 1.1117(10) 0.7186(7) 0.9028(13) 0.155(7) Uani 0.5 1 d D U P C 2
H28A H 1.0777 0.7223 0.8549 0.233 Uiso 0.5 1 calc R . P C 2
H28B H 1.1566 0.7319 0.9116 0.233 Uiso 0.5 1 calc R . P C 2
H28C H 1.0918 0.7297 0.9323 0.233 Uiso 0.5 1 calc R . P C 2
C29E C 1.2091(10) 0.6612(8) 0.9362(13) 0.154(7) Uani 0.5 1 d D U P C 2
H29A H 1.2115 0.6335 0.9254 0.231 Uiso 0.5 1 calc R . P C 2
H29B H 1.2394 0.6657 0.9848 0.231 Uiso 0.5 1 calc R . P C 2
H29C H 1.2259 0.6776 0.9091 0.231 Uiso 0.5 1 calc R . P C 2
C30E C 1.1170(13) 0.6623(8) 0.9824(12) 0.158(8) Uani 0.5 1 d D U P C 2
H30A H 1.0756 0.6764 0.9818 0.237 Uiso 0.5 1 calc R . P C 2
H30B H 1.1599 0.6700 1.0230 0.237 Uiso 0.5 1 calc R . P C 2
H30C H 1.1095 0.6340 0.9834 0.237 Uiso 0.5 1 calc R . P C 2
O1S O 0.8597(4) 0.7324(3) 0.6654(6) 0.177(4) Uani 1 1 d D U . . .
H1S H 0.8793 0.7417 0.7049 0.265 Uiso 1 1 calc GR . . . .
C0AA C 0.9095(8) 0.7123(5) 0.6518(9) 0.212(7) Uani 1 1 d D U . . .
H0AA H 0.9072 0.7212 0.6081 0.318 Uiso 1 1 calc R . . . .
H0AB H 0.8994 0.6841 0.6494 0.318 Uiso 1 1 calc R . . . .
H0AC H 0.9573 0.7173 0.6881 0.318 Uiso 1 1 calc R . . . .
O1W O 0.7172(2) 0.77346(12) 0.5806(2) 0.0753(11) Uani 1 1 d . . . . .
H1WA H 0.7213 0.7998 0.5899 0.113 Uiso 1 1 d GR . . . .
H1WB H 0.6987 0.7731 0.5339 0.113 Uiso 1 1 d GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O1 2.380(3) . ?
Gd1 O2 2.377(3) . ?
Gd1 O3 2.448(3) . ?
Gd1 O5 2.431(3) . ?
Gd1 O1A 2.473(3) . ?
Gd1 O2A 2.525(4) . ?
Gd1 O1B 2.482(3) . ?
Gd1 O1D 2.446(4) . ?
Gd1 O1W 2.453(3) . ?
Cl1 C5 1.725(6) . ?
N1 C1 1.368(6) . ?
N1 Co3 2.147(4) . ?
N1 C5 1.355(6) . ?
C1 C2 1.421(7) . ?
C1 O3 1.299(5) . ?
O1 Co1 2.084(3) . ?
O1 Co2 2.034(3) . ?
Co1 O3 2.081(3) . ?
Co1 O4 2.118(3) . ?
Co1 N5 2.105(4) . ?
Co1 O1C 2.081(3) . ?
Co1 O2D 2.029(3) . ?
Cl2 C10 1.737(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.369(7) . ?
N2 Co3 2.184(4) . ?
N2 C6 1.344(6) . ?
N2 C10 1.331(7) . ?
O2 Co3 2.040(3) . ?
O2 Co4 2.071(3) . ?
Co2 N3 2.153(4) . ?
Co2 O4 2.236(3) . ?
Co2 N4 2.177(5) . ?
Co2 O6 2.217(3) . ?
Co2 O2C 2.028(3) . ?
Co3 O4 2.220(3) . ?
Co3 O6 2.232(3) . ?
Co3 O2E 2.030(4) . ?
Co3 O5E 2.030(4) . ?
Cl3 C15 1.736(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.403(10) . ?
N3 C11 1.358(6) . ?
N3 C15 1.349(6) . ?
Cl4 C20 1.748(8) . ?
O4 C6 1.323(5) . ?
N4 C16 1.341(7) . ?
N4 C20 1.343(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.372(9) . ?
Co4 O5 2.074(3) . ?
Co4 O6 2.118(3) . ?
Co4 O7 2.114(5) . ?
Co4 O2B 2.034(3) . ?
Co4 O1E 2.071(4) . ?
Co4 O4E 2.071(4) . ?
O5 C11 1.307(5) . ?
N5 C21 1.137(7) . ?
O6 C16 1.319(6) . ?
C6 C7 1.412(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.385(8) . ?
O7 H7A 0.8769 . ?
O7 H7B 0.8766 . ?
C8 H8 0.9300 . ?
C8 C9 1.361(9) . ?
C9 H9 0.9300 . ?
C9 C10 1.409(8) . ?
C11 C12 1.420(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.379(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.403(8) . ?
C14 H14 0.9300 . ?
C14 C15 1.377(8) . ?
C16 C17 1.413(9) . ?
C17 H17 0.9300 . ?
C17 C18 1.356(12) . ?
C18 H18 0.9300 . ?
C18 C19 1.390(14) . ?
C19 H19 0.9300 . ?
C19 C20 1.392(12) . ?
C21 C22 1.462(9) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
O1A C1A 1.258(6) . ?
C1A O2A 1.304(7) . ?
C1A C2A 1.491(6) . ?
O3A H3A 0.8200 . ?
O3A C3A 1.460(6) . ?
O4A H4A 0.8200 . ?
O4A C7A 1.468(7) . ?
C2A C3A 1.3900 . ?
C2A C7A 1.3900 . ?
C3A H3AA 0.9300 . ?
C3A C4A 1.3900 . ?
C4A C5A 1.3900 . ?
C4A C8A 1.573(10) . ?
C5A H5A 0.9300 . ?
C5A C6A 1.3900 . ?
C6A C7A 1.3900 . ?
C6A C12A 1.536(9) . ?
C7A H7AA 0.9300 . ?
C8A C9A 1.484(13) . ?
C8A C10A 1.686(15) . ?
C8A C11A 1.493(14) . ?
C9A H9AA 0.9600 . ?
C9A H9AB 0.9600 . ?
C9A H9AC 0.9600 . ?
C10A H10A 0.9600 . ?
C10A H10B 0.9600 . ?
C10A H10C 0.9600 . ?
C11A H11A 0.9600 . ?
C11A H11B 0.9600 . ?
C11A H11C 0.9600 . ?
C12A C13A 1.413(14) . ?
C12A C14A 1.321(14) . ?
C12A C15A 1.509(17) . ?
C13A H13A 0.9600 . ?
C13A H13B 0.9600 . ?
C13A H13C 0.9600 . ?
C12D C13D 1.530(17) . ?
C12D C14D 1.61(2) . ?
C12D C15D 1.422(16) . ?
C12D C6D 1.567(12) . ?
C14A H14A 0.9600 . ?
C14A H14B 0.9600 . ?
C14A H14C 0.9600 . ?
C13D H13D 0.9600 . ?
C13D H13E 0.9600 . ?
C13D H13F 0.9600 . ?
C15A H15A 0.9600 . ?
C15A H15B 0.9600 . ?
C15A H15C 0.9600 . ?
C14D H14D 0.9600 . ?
C14D H14E 0.9600 . ?
C14D H14F 0.9600 . ?
C1B O1B 1.247(7) . ?
C1B C2B 1.522(6) . ?
C1B O2B 1.272(7) . ?
C2B C3B 1.376(9) . ?
C2B C7B 1.404(9) . ?
C3B O3B 1.323(8) . ?
C3B C4B 1.421(8) . ?
O3B H3B 0.8200 . ?
C4B C5B 1.343(12) . ?
C4B C8B 1.521(13) . ?
C5B H5B 0.9300 . ?
C5B C6B 1.375(13) . ?
C6B C7B 1.411(9) . ?
C6B C12B 1.531(13) . ?
C7B H7BA 0.9300 . ?
C8B C9B 1.510(16) . ?
C8B C10B 1.550(14) . ?
C8B C11B 1.568(13) . ?
C9B H9BA 0.9600 . ?
C9B H9BB 0.9600 . ?
C9B H9BC 0.9600 . ?
C10B H10D 0.9600 . ?
C10B H10E 0.9600 . ?
C10B H10F 0.9600 . ?
C11B H11D 0.9600 . ?
C11B H11E 0.9600 . ?
C11B H11F 0.9600 . ?
C12B C13B 1.517(17) . ?
C12B C14B 1.564(18) . ?
C12B C15B 1.488(16) . ?
C13B H13G 0.9600 . ?
C13B H13H 0.9600 . ?
C13B H13I 0.9600 . ?
C14B H14G 0.9600 . ?
C14B H14H 0.9600 . ?
C14B H14I 0.9600 . ?
C15B H15D 0.9600 . ?
C15B H15E 0.9600 . ?
C15B H15F 0.9600 . ?
C15D H15G 0.9600 . ?
C15D H15H 0.9600 . ?
C15D H15I 0.9600 . ?
C1C O1C 1.276(5) . ?
C1C C2C 1.492(6) . ?
C1C O2C 1.264(6) . ?
C2C C3C 1.425(8) . ?
C2C C7C 1.387(7) . ?
C3C O3C 1.342(7) . ?
C3C C4C 1.402(7) . ?
O3C H3C 0.8200 . ?
C4C C5C 1.375(8) . ?
C4C C8C 1.541(10) . ?
C5C H5C 0.9300 . ?
C5C C6C 1.376(9) . ?
C6C C7C 1.396(7) . ?
C6C C12C 1.529(9) . ?
C7C H7C 0.9300 . ?
C8C C9C 1.591(16) . ?
C8C C10C 1.503(14) . ?
C8C C11C 1.538(10) . ?
C9C H9CA 0.9600 . ?
C9C H9CB 0.9600 . ?
C9C H9CC 0.9600 . ?
C10C H10G 0.9600 . ?
C10C H10H 0.9600 . ?
C10C H10I 0.9600 . ?
C11C H11G 0.9600 . ?
C11C H11H 0.9600 . ?
C11C H11I 0.9600 . ?
C12C C13C 1.482(11) . ?
C12C C14C 1.345(19) . ?
C12C C15C 1.485(19) . ?
C13C H13J 0.9600 . ?
C13C H13K 0.9600 . ?
C13C H13L 0.9600 . ?
C14C H14J 0.9600 . ?
C14C H14K 0.9600 . ?
C14C H14L 0.9600 . ?
C15C H15J 0.9600 . ?
C15C H15K 0.9600 . ?
C15C H15L 0.9600 . ?
C1D O1D 1.275(6) . ?
C1D C2D 1.500(6) . ?
C1D O2D 1.264(6) . ?
C2D C3D 1.399(8) . ?
C2D C7D 1.363(8) . ?
C3D O3D 1.388(8) . ?
C3D C4D 1.388(8) . ?
O3D H3D 0.8200 . ?
C4D C5D 1.359(11) . ?
C4D C8D 1.546(11) . ?
C5D H5D 0.9300 . ?
C5D C6D 1.399(11) . ?
C6D C7D 1.396(8) . ?
C7D H7D 0.9300 . ?
C8D C9D 1.543(12) . ?
C8D C10D 1.507(14) . ?
C8D C11D 1.573(12) . ?
C9D H9DA 0.9600 . ?
C9D H9DB 0.9600 . ?
C9D H9DC 0.9600 . ?
C10D H10J 0.9600 . ?
C10D H10K 0.9600 . ?
C10D H10L 0.9600 . ?
C11D H11J 0.9600 . ?
C11D H11K 0.9600 . ?
C11D H11L 0.9600 . ?
O1E C1E 1.29(4) . ?
O2E C1E 1.18(3) . ?
O3E H3E 0.8200 . ?
O3E C3E 1.394(15) . ?
C1E C2E 1.63(3) . ?
C2E C3E 1.3900 . ?
C2E C7E 1.3900 . ?
C3E C4E 1.3900 . ?
C4E C5E 1.3900 . ?
C4E C12E 1.62(2) . ?
C5E H5E 0.9300 . ?
C5E C6E 1.3900 . ?
C6E C7E 1.3900 . ?
C6E C8E 1.60(3) . ?
C7E H7E 0.9300 . ?
C8E C9E 1.47(3) . ?
C8E C10E 1.51(3) . ?
C8E C11E 1.54(3) . ?
C9E H9EA 0.9600 . ?
C9E H9EB 0.9600 . ?
C9E H9EC 0.9600 . ?
C10E H10M 0.9600 . ?
C10E H10N 0.9600 . ?
C10E H10O 0.9600 . ?
C11E H11M 0.9600 . ?
C11E H11N 0.9600 . ?
C11E H11O 0.9600 . ?
C12E C14E 1.65(3) . ?
C12E C13E 1.59(2) . ?
C12E C15E 1.59(3) . ?
C14E H14M 0.9600 . ?
C14E H14N 0.9600 . ?
C14E H14O 0.9600 . ?
C13E H13M 0.9600 . ?
C13E H13N 0.9600 . ?
C13E H13O 0.9600 . ?
C15E H15M 0.9600 . ?
C15E H15N 0.9600 . ?
C15E H15O 0.9600 . ?
O6E H6E 0.8200 . ?
O6E C18E 1.405(11) . ?
O4E C16E 1.30(4) . ?
O5E C16E 1.29(3) . ?
C16E C17E 1.47(4) . ?
C17E C18E 1.3900 . ?
C17E C22E 1.3900 . ?
C18E C19E 1.3900 . ?
C19E C20E 1.3900 . ?
C19E C27E 1.604(18) . ?
C20E H20E 0.9300 . ?
C20E C21E 1.3900 . ?
C21E C22E 1.3900 . ?
C21E C23E 1.56(2) . ?
C22E H22E 0.9300 . ?
C23E C24E 1.57(3) . ?
C23E C25E 1.55(3) . ?
C23E C26E 1.55(3) . ?
C24E H24A 0.9600 . ?
C24E H24B 0.9600 . ?
C24E H24C 0.9600 . ?
C25E H25A 0.9600 . ?
C25E H25B 0.9600 . ?
C25E H25C 0.9600 . ?
C26E H26A 0.9600 . ?
C26E H26B 0.9600 . ?
C26E H26C 0.9600 . ?
C27E C28E 1.56(3) . ?
C27E C29E 1.61(2) . ?
C27E C30E 1.50(3) . ?
C28E H28A 0.9600 . ?
C28E H28B 0.9600 . ?
C28E H28C 0.9600 . ?
C29E H29A 0.9600 . ?
C29E H29B 0.9600 . ?
C29E H29C 0.9600 . ?
C30E H30A 0.9600 . ?
C30E H30B 0.9600 . ?
C30E H30C 0.9600 . ?
O1S H1S 0.8200 . ?
O1S C0AA 1.349(14) . ?
C0AA H0AA 0.9600 . ?
C0AA H0AB 0.9600 . ?
C0AA H0AC 0.9600 . ?
O1W H1WA 0.8973 . ?
O1W H1WB 0.8981 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Gd1 O3 68.27(9) . . ?
O1 Gd1 O5 70.14(10) . . ?
O1 Gd1 O1A 83.10(11) . . ?
O1 Gd1 O2A 128.99(12) . . ?
O1 Gd1 O1B 142.69(11) . . ?
O1 Gd1 O1D 74.73(11) . . ?
O1 Gd1 O1W 140.67(12) . . ?
O2 Gd1 O1 92.96(10) . . ?
O2 Gd1 O3 69.50(10) . . ?
O2 Gd1 O5 69.05(10) . . ?
O2 Gd1 O1A 141.75(11) . . ?
O2 Gd1 O2A 137.03(12) . . ?
O2 Gd1 O1B 73.76(11) . . ?
O2 Gd1 O1D 141.75(11) . . ?
O2 Gd1 O1W 81.57(13) . . ?
O3 Gd1 O1A 140.10(12) . . ?
O3 Gd1 O2A 129.19(11) . . ?
O3 Gd1 O1B 132.91(10) . . ?
O3 Gd1 O1W 73.41(12) . . ?
O5 Gd1 O3 118.05(11) . . ?
O5 Gd1 O1A 73.91(11) . . ?
O5 Gd1 O2A 112.57(11) . . ?
O5 Gd1 O1B 72.56(11) . . ?
O5 Gd1 O1D 134.32(11) . . ?
O5 Gd1 O1W 139.58(14) . . ?
O1A Gd1 O2A 52.77(12) . . ?
O1A Gd1 O1B 86.55(13) . . ?
O1B Gd1 O2A 66.82(13) . . ?
O1D Gd1 O3 72.31(11) . . ?
O1D Gd1 O1A 73.74(13) . . ?
O1D Gd1 O2A 69.70(13) . . ?
O1D Gd1 O1B 135.70(12) . . ?
O1D Gd1 O1W 85.73(14) . . ?
O1W Gd1 O1A 124.04(14) . . ?
O1W Gd1 O2A 71.34(13) . . ?
O1W Gd1 O1B 72.98(13) . . ?
C1 N1 Co3 110.6(3) . . ?
C5 N1 C1 117.2(4) . . ?
C5 N1 Co3 131.5(4) . . ?
N1 C1 C2 121.1(4) . . ?
O3 C1 N1 117.5(4) . . ?
O3 C1 C2 121.4(5) . . ?
Co1 O1 Gd1 104.63(11) . . ?
Co2 O1 Gd1 121.65(14) . . ?
Co2 O1 Co1 98.93(12) . . ?
O1 Co1 Gd1 40.62(8) . . ?
O1 Co1 O4 80.32(12) . . ?
O1 Co1 N5 168.30(16) . . ?
O3 Co1 Gd1 42.50(8) . . ?
O3 Co1 O1 81.18(11) . . ?
O3 Co1 O4 84.10(12) . . ?
O3 Co1 N5 91.21(16) . . ?
O4 Co1 Gd1 89.48(9) . . ?
N5 Co1 Gd1 133.45(14) . . ?
N5 Co1 O4 90.11(15) . . ?
O1C Co1 Gd1 133.40(9) . . ?
O1C Co1 O1 93.97(12) . . ?
O1C Co1 O3 174.38(12) . . ?
O1C Co1 O4 92.31(13) . . ?
O1C Co1 N5 93.13(16) . . ?
O2D Co1 Gd1 85.37(10) . . ?
O2D Co1 O1 94.65(13) . . ?
O2D Co1 O3 93.19(13) . . ?
O2D Co1 O4 174.59(13) . . ?
O2D Co1 N5 94.64(16) . . ?
O2D Co1 O1C 90.03(14) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.5(5) . . ?
C3 C2 H2 120.2 . . ?
C6 N2 Co3 93.7(3) . . ?
C10 N2 Co3 147.9(4) . . ?
C10 N2 C6 118.4(4) . . ?
Co3 O2 Gd1 120.31(13) . . ?
Co3 O2 Co4 99.69(13) . . ?
Co4 O2 Gd1 103.84(11) . . ?
O1 Co2 N3 90.26(14) . . ?
O1 Co2 O4 78.64(11) . . ?
O1 Co2 N4 166.74(15) . . ?
O1 Co2 O6 109.45(12) . . ?
N3 Co2 O4 160.95(13) . . ?
N3 Co2 N4 98.08(18) . . ?
N3 Co2 O6 91.88(14) . . ?
N4 Co2 O4 90.46(15) . . ?
N4 Co2 O6 60.23(15) . . ?
O6 Co2 O4 77.58(12) . . ?
O2C Co2 O1 92.51(13) . . ?
O2C Co2 N3 104.39(15) . . ?
O2C Co2 O4 91.64(13) . . ?
O2C Co2 N4 95.35(17) . . ?
O2C Co2 O6 152.71(14) . . ?
N1 Co3 N2 96.56(17) . . ?
N1 Co3 O4 91.60(13) . . ?
N1 Co3 O6 162.00(13) . . ?
N2 Co3 O4 60.56(14) . . ?
N2 Co3 O6 90.65(15) . . ?
O2 Co3 N1 92.91(14) . . ?
O2 Co3 N2 167.81(15) . . ?
O2 Co3 O4 111.65(11) . . ?
O2 Co3 O6 78.12(11) . . ?
O4 Co3 O6 77.60(11) . . ?
O2E Co3 N1 102.95(15) . . ?
O2E Co3 N2 94.74(15) . . ?
O2E Co3 O2 90.58(13) . . ?
O2E Co3 O4 152.90(14) . . ?
O2E Co3 O6 92.81(14) . . ?
O5E Co3 N1 102.95(15) . . ?
O5E Co3 N2 94.74(15) . . ?
O5E Co3 O2 90.58(13) . . ?
O5E Co3 O4 152.90(14) . . ?
O5E Co3 O6 92.81(14) . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.5(6) . . ?
C4 C3 H3 120.3 . . ?
C11 N3 Co2 112.7(3) . . ?
C15 N3 Co2 128.7(3) . . ?
C15 N3 C11 117.4(4) . . ?
C1 O3 Gd1 133.6(3) . . ?
C1 O3 Co1 123.4(3) . . ?
Co1 O3 Gd1 102.44(11) . . ?
Co1 O4 Co2 91.87(11) . . ?
Co1 O4 Co3 115.82(13) . . ?
Co3 O4 Co2 98.80(12) . . ?
C6 O4 Co1 133.9(3) . . ?
C6 O4 Co2 120.1(3) . . ?
C6 O4 Co3 92.7(3) . . ?
C16 N4 Co2 94.3(3) . . ?
C16 N4 C20 117.6(6) . . ?
C20 N4 Co2 148.1(5) . . ?
C3 C4 H4 121.0 . . ?
C5 C4 C3 118.0(5) . . ?
C5 C4 H4 121.0 . . ?
O2 Co4 Gd1 41.17(8) . . ?
O2 Co4 O5 82.24(11) . . ?
O2 Co4 O6 80.14(12) . . ?
O2 Co4 O7 173.27(19) . . ?
O2 Co4 O1E 92.43(15) . . ?
O2 Co4 O4E 92.43(15) . . ?
O5 Co4 Gd1 42.71(8) . . ?
O5 Co4 O6 84.84(13) . . ?
O5 Co4 O7 94.10(19) . . ?
O6 Co4 Gd1 89.06(9) . . ?
O7 Co4 Gd1 136.29(16) . . ?
O7 Co4 O6 93.95(19) . . ?
O2B Co4 Gd1 86.85(11) . . ?
O2B Co4 O2 94.45(13) . . ?
O2B Co4 O5 94.53(14) . . ?
O2B Co4 O6 174.59(14) . . ?
O2B Co4 O7 91.45(19) . . ?
O2B Co4 O1E 88.04(16) . . ?
O2B Co4 O4E 88.04(16) . . ?
O1E Co4 Gd1 132.52(13) . . ?
O1E Co4 O5 174.24(14) . . ?
O1E Co4 O6 92.12(15) . . ?
O1E Co4 O7 91.0(2) . . ?
O4E Co4 Gd1 132.52(13) . . ?
O4E Co4 O5 174.24(14) . . ?
O4E Co4 O6 92.12(15) . . ?
O4E Co4 O7 91.0(2) . . ?
Co4 O5 Gd1 101.93(11) . . ?
C11 O5 Gd1 130.8(3) . . ?
C11 O5 Co4 126.0(3) . . ?
N1 C5 Cl1 115.9(4) . . ?
N1 C5 C4 124.6(5) . . ?
C4 C5 Cl1 119.5(4) . . ?
C21 N5 Co1 164.8(5) . . ?
Co2 O6 Co3 98.98(13) . . ?
Co4 O6 Co2 117.29(15) . . ?
Co4 O6 Co3 92.45(12) . . ?
C16 O6 Co2 93.2(3) . . ?
C16 O6 Co3 119.8(3) . . ?
C16 O6 Co4 132.2(3) . . ?
N2 C6 C7 122.5(4) . . ?
O4 C6 N2 112.8(4) . . ?
O4 C6 C7 124.7(4) . . ?
C6 C7 H7 122.0 . . ?
C8 C7 C6 116.1(5) . . ?
C8 C7 H7 122.0 . . ?
Co4 O7 H7A 111.4 . . ?
Co4 O7 H7B 110.3 . . ?
H7A O7 H7B 103.0 . . ?
C7 C8 H8 118.4 . . ?
C9 C8 C7 123.1(5) . . ?
C9 C8 H8 118.4 . . ?
C8 C9 H9 122.0 . . ?
C8 C9 C10 116.0(6) . . ?
C10 C9 H9 122.0 . . ?
N2 C10 Cl2 116.7(4) . . ?
N2 C10 C9 123.7(5) . . ?
C9 C10 Cl2 119.7(4) . . ?
N3 C11 C12 121.4(4) . . ?
O5 C11 N3 118.2(4) . . ?
O5 C11 C12 120.4(4) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 C11 119.2(5) . . ?
C13 C12 H12 120.4 . . ?
C12 C13 H13 120.3 . . ?
C12 C13 C14 119.4(5) . . ?
C14 C13 H13 120.3 . . ?
C13 C14 H14 121.2 . . ?
C15 C14 C13 117.7(5) . . ?
C15 C14 H14 121.2 . . ?
N3 C15 Cl3 116.0(4) . . ?
N3 C15 C14 124.8(5) . . ?
C14 C15 Cl3 119.2(4) . . ?
N4 C16 C17 122.6(6) . . ?
O6 C16 N4 112.0(5) . . ?
O6 C16 C17 125.3(6) . . ?
C16 C17 H17 121.2 . . ?
C18 C17 C16 117.6(8) . . ?
C18 C17 H17 121.2 . . ?
C17 C18 H18 119.6 . . ?
C17 C18 C19 120.9(9) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 121.5 . . ?
C20 C19 C18 117.0(7) . . ?
C20 C19 H19 121.5 . . ?
N4 C20 Cl4 115.7(6) . . ?
N4 C20 C19 123.4(7) . . ?
C19 C20 Cl4 120.8(6) . . ?
N5 C21 C22 176.6(8) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C1A O1A Gd1 95.3(3) . . ?
O1A C1A Gd1 58.9(2) . . ?
O1A C1A O2A 120.3(5) . . ?
O1A C1A C2A 119.5(4) . . ?
O2A C1A Gd1 61.4(3) . . ?
O2A C1A C2A 120.1(5) . . ?
C2A C1A Gd1 178.0(3) . . ?
C1A O2A Gd1 91.7(3) . . ?
C3A O3A H3A 109.5 . . ?
C7A O4A H4A 109.5 . . ?
C3A C2A C1A 119.7(3) . . ?
C3A C2A C7A 120.0 . . ?
C7A C2A C1A 120.2(3) . . ?
C2A C3A O3A 120.5(3) . . ?
C2A C3A H3AA 120.0 . . ?
C4A C3A O3A 119.4(4) . . ?
C4A C3A C2A 120.0 . . ?
C4A C3A H3AA 120.0 . . ?
C3A C4A C5A 120.0 . . ?
C3A C4A C8A 119.2(5) . . ?
C5A C4A C8A 120.8(5) . . ?
C4A C5A H5A 120.0 . . ?
C6A C5A C4A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
C5A C6A C7A 120.0 . . ?
C5A C6A C12A 117.7(5) . . ?
C7A C6A C12A 122.3(5) . . ?
C2A C7A O4A 121.1(6) . . ?
C2A C7A H7AA 120.0 . . ?
C6A C7A O4A 118.8(6) . . ?
C6A C7A C2A 120.0 . . ?
C6A C7A H7AA 120.0 . . ?
C4A C8A C10A 109.3(7) . . ?
C9A C8A C4A 113.0(7) . . ?
C9A C8A C10A 105.7(9) . . ?
C9A C8A C11A 113.9(10) . . ?
C11A C8A C4A 111.9(9) . . ?
C11A C8A C10A 102.1(11) . . ?
C8A C9A H9AA 109.5 . . ?
C8A C9A H9AB 109.5 . . ?
C8A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C8A C10A H10A 109.5 . . ?
C8A C10A H10B 109.5 . . ?
C8A C10A H10C 109.5 . . ?
H10A C10A H10B 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C8A C11A H11A 109.5 . . ?
C8A C11A H11B 109.5 . . ?
C8A C11A H11C 109.5 . . ?
H11A C11A H11B 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C13A C12A C6A 113.4(7) . . ?
C13A C12A C15A 103.9(12) . . ?
C14A C12A C6A 117.4(10) . . ?
C14A C12A C13A 112.8(13) . . ?
C14A C12A C15A 97.5(12) . . ?
C15A C12A C6A 109.7(11) . . ?
C12A C13A H13A 109.5 . . ?
C12A C13A H13B 109.5 . . ?
C12A C13A H13C 109.5 . . ?
H13A C13A H13B 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C13D C12D C14D 102.2(13) . . ?
C13D C12D C6D 107.7(10) . . ?
C15D C12D C13D 113.9(14) . . ?
C15D C12D C14D 110.7(16) . . ?
C15D C12D C6D 113.6(11) . . ?
C6D C12D C14D 108.0(10) . . ?
C12A C14A H14A 109.5 . . ?
C12A C14A H14B 109.5 . . ?
C12A C14A H14C 109.5 . . ?
H14A C14A H14B 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C12D C13D H13D 109.5 . . ?
C12D C13D H13E 109.5 . . ?
C12D C13D H13F 109.5 . . ?
H13D C13D H13E 109.5 . . ?
H13D C13D H13F 109.5 . . ?
H13E C13D H13F 109.5 . . ?
C12A C15A H15A 109.5 . . ?
C12A C15A H15B 109.5 . . ?
C12A C15A H15C 109.5 . . ?
H15A C15A H15B 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C12D C14D H14D 109.5 . . ?
C12D C14D H14E 109.5 . . ?
C12D C14D H14F 109.5 . . ?
H14D C14D H14E 109.5 . . ?
H14D C14D H14F 109.5 . . ?
H14E C14D H14F 109.5 . . ?
O1B C1B C2B 117.4(5) . . ?
O1B C1B O2B 126.1(4) . . ?
O2B C1B C2B 116.5(5) . . ?
C1B O1B Gd1 140.5(3) . . ?
C3B C2B C1B 121.7(6) . . ?
C3B C2B C7B 119.8(5) . . ?
C7B C2B C1B 118.4(6) . . ?
C1B O2B Co4 123.9(3) . . ?
C2B C3B C4B 119.8(7) . . ?
O3B C3B C2B 121.1(5) . . ?
O3B C3B C4B 119.0(7) . . ?
C3B O3B H3B 109.5 . . ?
C3B C4B C8B 122.3(9) . . ?
C5B C4B C3B 118.8(8) . . ?
C5B C4B C8B 118.8(7) . . ?
C4B C5B H5B 118.1 . . ?
C4B C5B C6B 123.8(6) . . ?
C6B C5B H5B 118.1 . . ?
C5B C6B C7B 117.7(8) . . ?
C5B C6B C12B 121.5(7) . . ?
C7B C6B C12B 120.8(9) . . ?
C2B C7B C6B 120.0(8) . . ?
C2B C7B H7BA 120.0 . . ?
C6B C7B H7BA 120.0 . . ?
C4B C8B C10B 109.3(7) . . ?
C4B C8B C11B 112.3(10) . . ?
C9B C8B C4B 110.6(7) . . ?
C9B C8B C10B 108.4(11) . . ?
C9B C8B C11B 109.7(9) . . ?
C10B C8B C11B 106.3(7) . . ?
C8B C9B H9BA 109.5 . . ?
C8B C9B H9BB 109.5 . . ?
C8B C9B H9BC 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
C8B C10B H10D 109.5 . . ?
C8B C10B H10E 109.5 . . ?
C8B C10B H10F 109.5 . . ?
H10D C10B H10E 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C8B C11B H11D 109.5 . . ?
C8B C11B H11E 109.5 . . ?
C8B C11B H11F 109.5 . . ?
H11D C11B H11E 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C6B C12B C14B 107.4(11) . . ?
C13B C12B C6B 110.6(11) . . ?
C13B C12B C14B 104.4(10) . . ?
C15B C12B C6B 114.2(7) . . ?
C15B C12B C13B 109.3(13) . . ?
C15B C12B C14B 110.5(14) . . ?
C12B C13B H13G 109.5 . . ?
C12B C13B H13H 109.5 . . ?
C12B C13B H13I 109.5 . . ?
H13G C13B H13H 109.5 . . ?
H13G C13B H13I 109.5 . . ?
H13H C13B H13I 109.5 . . ?
C12B C14B H14G 109.5 . . ?
C12B C14B H14H 109.5 . . ?
C12B C14B H14I 109.5 . . ?
H14G C14B H14H 109.5 . . ?
H14G C14B H14I 109.5 . . ?
H14H C14B H14I 109.5 . . ?
C12B C15B H15D 109.5 . . ?
C12B C15B H15E 109.5 . . ?
C12B C15B H15F 109.5 . . ?
H15D C15B H15E 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C12D C15D H15G 109.5 . . ?
C12D C15D H15H 109.5 . . ?
C12D C15D H15I 109.5 . . ?
H15G C15D H15H 109.5 . . ?
H15G C15D H15I 109.5 . . ?
H15H C15D H15I 109.5 . . ?
O1C C1C C2C 118.4(4) . . ?
O2C C1C O1C 124.5(4) . . ?
O2C C1C C2C 117.1(4) . . ?
C1C O1C Co1 127.4(3) . . ?
C3C C2C C1C 121.7(4) . . ?
C7C C2C C1C 119.1(5) . . ?
C7C C2C C3C 119.2(4) . . ?
C1C O2C Co2 132.0(3) . . ?
O3C C3C C2C 119.2(4) . . ?
O3C C3C C4C 121.2(5) . . ?
C4C C3C C2C 119.5(5) . . ?
C3C O3C H3C 109.5 . . ?
C3C C4C C8C 120.8(6) . . ?
C5C C4C C3C 118.3(5) . . ?
C5C C4C C8C 121.0(5) . . ?
C4C C5C H5C 118.0 . . ?
C4C C5C C6C 124.0(5) . . ?
C6C C5C H5C 118.0 . . ?
C5C C6C C7C 117.6(5) . . ?
C5C C6C C12C 122.3(5) . . ?
C7C C6C C12C 120.1(6) . . ?
C2C C7C C6C 121.4(6) . . ?
C2C C7C H7C 119.3 . . ?
C6C C7C H7C 119.3 . . ?
C4C C8C C9C 108.7(7) . . ?
C10C C8C C4C 109.9(8) . . ?
C10C C8C C9C 112.0(10) . . ?
C10C C8C C11C 108.3(8) . . ?
C11C C8C C4C 111.0(7) . . ?
C11C C8C C9C 106.9(9) . . ?
C8C C9C H9CA 109.5 . . ?
C8C C9C H9CB 109.5 . . ?
C8C C9C H9CC 109.5 . . ?
H9CA C9C H9CB 109.5 . . ?
H9CA C9C H9CC 109.5 . . ?
H9CB C9C H9CC 109.5 . . ?
C8C C10C H10G 109.5 . . ?
C8C C10C H10H 109.5 . . ?
C8C C10C H10I 109.5 . . ?
H10G C10C H10H 109.5 . . ?
H10G C10C H10I 109.5 . . ?
H10H C10C H10I 109.5 . . ?
C8C C11C H11G 109.5 . . ?
C8C C11C H11H 109.5 . . ?
C8C C11C H11I 109.5 . . ?
H11G C11C H11H 109.5 . . ?
H11G C11C H11I 109.5 . . ?
H11H C11C H11I 109.5 . . ?
C13C C12C C6C 115.0(8) . . ?
C13C C12C C15C 106.9(11) . . ?
C14C C12C C6C 114.5(11) . . ?
C14C C12C C13C 112.1(10) . . ?
C14C C12C C15C 98.0(14) . . ?
C15C C12C C6C 108.8(9) . . ?
C12C C13C H13J 109.5 . . ?
C12C C13C H13K 109.5 . . ?
C12C C13C H13L 109.5 . . ?
H13J C13C H13K 109.5 . . ?
H13J C13C H13L 109.5 . . ?
H13K C13C H13L 109.5 . . ?
C12C C14C H14J 109.5 . . ?
C12C C14C H14K 109.5 . . ?
C12C C14C H14L 109.5 . . ?
H14J C14C H14K 109.5 . . ?
H14J C14C H14L 109.5 . . ?
H14K C14C H14L 109.5 . . ?
C12C C15C H15J 109.5 . . ?
C12C C15C H15K 109.5 . . ?
C12C C15C H15L 109.5 . . ?
H15J C15C H15K 109.5 . . ?
H15J C15C H15L 109.5 . . ?
H15K C15C H15L 109.5 . . ?
O1D C1D C2D 118.7(5) . . ?
O2D C1D O1D 123.7(4) . . ?
O2D C1D C2D 117.6(4) . . ?
C1D O1D Gd1 141.4(3) . . ?
C3D C2D C1D 120.4(5) . . ?
C7D C2D C1D 120.5(5) . . ?
C7D C2D C3D 119.1(5) . . ?
C1D O2D Co1 126.0(3) . . ?
O3D C3D C2D 120.6(5) . . ?
O3D C3D C4D 117.0(6) . . ?
C4D C3D C2D 122.3(6) . . ?
C3D O3D H3D 109.5 . . ?
C3D C4D C8D 121.2(7) . . ?
C5D C4D C3D 115.7(6) . . ?
C5D C4D C8D 122.9(6) . . ?
C4D C5D H5D 117.5 . . ?
C4D C5D C6D 125.1(6) . . ?
C6D C5D H5D 117.5 . . ?
C5D C6D C12D 122.1(7) . . ?
C7D C6D C12D 121.4(8) . . ?
C7D C6D C5D 116.3(7) . . ?
C2D C7D C6D 121.4(7) . . ?
C2D C7D H7D 119.3 . . ?
C6D C7D H7D 119.3 . . ?
C4D C8D C11D 108.5(8) . . ?
C9D C8D C4D 110.6(8) . . ?
C9D C8D C11D 110.5(8) . . ?
C10D C8D C4D 112.0(6) . . ?
C10D C8D C9D 108.1(10) . . ?
C10D C8D C11D 107.1(9) . . ?
C8D C9D H9DA 109.5 . . ?
C8D C9D H9DB 109.5 . . ?
C8D C9D H9DC 109.5 . . ?
H9DA C9D H9DB 109.5 . . ?
H9DA C9D H9DC 109.5 . . ?
H9DB C9D H9DC 109.5 . . ?
C8D C10D H10J 109.5 . . ?
C8D C10D H10K 109.5 . . ?
C8D C10D H10L 109.5 . . ?
H10J C10D H10K 109.5 . . ?
H10J C10D H10L 109.5 . . ?
H10K C10D H10L 109.5 . . ?
C8D C11D H11J 109.5 . . ?
C8D C11D H11K 109.5 . . ?
C8D C11D H11L 109.5 . . ?
H11J C11D H11K 109.5 . . ?
H11J C11D H11L 109.5 . . ?
H11K C11D H11L 109.5 . . ?
C1E O1E Co4 123.7(11) . . ?
C1E O2E Co3 128.9(16) . . ?
C3E O3E H3E 109.5 . . ?
O1E C1E C2E 112.0(19) . . ?
O2E C1E O1E 131(3) . . ?
O2E C1E C2E 113(2) . . ?
C3E C2E C1E 123.8(14) . . ?
C3E C2E C7E 120.0 . . ?
C7E C2E C1E 115.6(14) . . ?
C2E C3E O3E 120.6(8) . . ?
C2E C3E C4E 120.0 . . ?
C4E C3E O3E 119.4(8) . . ?
C3E C4E C12E 119.7(11) . . ?
C5E C4E C3E 120.0 . . ?
C5E C4E C12E 120.2(11) . . ?
C4E C5E H5E 120.0 . . ?
C6E C5E C4E 120.0 . . ?
C6E C5E H5E 120.0 . . ?
C5E C6E C7E 120.0 . . ?
C5E C6E C8E 123.9(11) . . ?
C7E C6E C8E 116.0(11) . . ?
C2E C7E H7E 120.0 . . ?
C6E C7E C2E 120.0 . . ?
C6E C7E H7E 120.0 . . ?
C9E C8E C6E 91.2(17) . . ?
C9E C8E C10E 117(2) . . ?
C9E C8E C11E 106.6(19) . . ?
C10E C8E C6E 121.4(18) . . ?
C10E C8E C11E 104.7(19) . . ?
C11E C8E C6E 115.3(18) . . ?
C8E C9E H9EA 109.5 . . ?
C8E C9E H9EB 109.5 . . ?
C8E C9E H9EC 109.5 . . ?
H9EA C9E H9EB 109.5 . . ?
H9EA C9E H9EC 109.5 . . ?
H9EB C9E H9EC 109.5 . . ?
C8E C10E H10M 109.5 . . ?
C8E C10E H10N 109.5 . . ?
C8E C10E H10O 109.5 . . ?
H10M C10E H10N 109.5 . . ?
H10M C10E H10O 109.5 . . ?
H10N C10E H10O 109.5 . . ?
C8E C11E H11M 109.5 . . ?
C8E C11E H11N 109.5 . . ?
C8E C11E H11O 109.5 . . ?
H11M C11E H11N 109.5 . . ?
H11M C11E H11O 109.5 . . ?
H11N C11E H11O 109.5 . . ?
C4E C12E C14E 108.9(17) . . ?
C13E C12E C4E 111.9(17) . . ?
C13E C12E C14E 107.6(19) . . ?
C13E C12E C15E 111.8(18) . . ?
C15E C12E C4E 115.1(19) . . ?
C15E C12E C14E 101(2) . . ?
C12E C14E H14M 109.5 . . ?
C12E C14E H14N 109.5 . . ?
C12E C14E H14O 109.5 . . ?
H14M C14E H14N 109.5 . . ?
H14M C14E H14O 109.5 . . ?
H14N C14E H14O 109.5 . . ?
C12E C13E H13M 109.5 . . ?
C12E C13E H13N 109.5 . . ?
C12E C13E H13O 109.5 . . ?
H13M C13E H13N 109.5 . . ?
H13M C13E H13O 109.5 . . ?
H13N C13E H13O 109.5 . . ?
C12E C15E H15M 109.5 . . ?
C12E C15E H15N 109.5 . . ?
C12E C15E H15O 109.5 . . ?
H15M C15E H15N 109.5 . . ?
H15M C15E H15O 109.5 . . ?
H15N C15E H15O 109.5 . . ?
C18E O6E H6E 109.5 . . ?
C16E O4E Co4 131.0(12) . . ?
C16E O5E Co3 133.7(16) . . ?
O4E C16E C17E 120(2) . . ?
O5E C16E O4E 121(2) . . ?
O5E C16E C17E 114(3) . . ?
C18E C17E C16E 123.0(15) . . ?
C18E C17E C22E 120.0 . . ?
C22E C17E C16E 116.0(15) . . ?
C17E C18E O6E 121.1(7) . . ?
C17E C18E C19E 120.0 . . ?
C19E C18E O6E 118.9(7) . . ?
C18E C19E C27E 119.6(8) . . ?
C20E C19E C18E 120.0 . . ?
C20E C19E C27E 119.9(8) . . ?
C19E C20E H20E 120.0 . . ?
C21E C20E C19E 120.0 . . ?
C21E C20E H20E 120.0 . . ?
C20E C21E C22E 120.0 . . ?
C20E C21E C23E 119.9(10) . . ?
C22E C21E C23E 119.9(10) . . ?
C17E C22E H22E 120.0 . . ?
C21E C22E C17E 120.0 . . ?
C21E C22E H22E 120.0 . . ?
C21E C23E C24E 115.7(16) . . ?
C25E C23E C21E 102.9(17) . . ?
C25E C23E C24E 113(2) . . ?
C26E C23E C21E 105.4(19) . . ?
C26E C23E C24E 113.6(18) . . ?
C26E C23E C25E 105.3(18) . . ?
C23E C24E H24A 109.5 . . ?
C23E C24E H24B 109.5 . . ?
C23E C24E H24C 109.5 . . ?
H24A C24E H24B 109.5 . . ?
H24A C24E H24C 109.5 . . ?
H24B C24E H24C 109.5 . . ?
C23E C25E H25A 109.5 . . ?
C23E C25E H25B 109.5 . . ?
C23E C25E H25C 109.5 . . ?
H25A C25E H25B 109.5 . . ?
H25A C25E H25C 109.5 . . ?
H25B C25E H25C 109.5 . . ?
C23E C26E H26A 109.5 . . ?
C23E C26E H26B 109.5 . . ?
C23E C26E H26C 109.5 . . ?
H26A C26E H26B 109.5 . . ?
H26A C26E H26C 109.5 . . ?
H26B C26E H26C 109.5 . . ?
C19E C27E C29E 112.4(14) . . ?
C28E C27E C19E 113.2(15) . . ?
C28E C27E C29E 111.6(16) . . ?
C30E C27E C19E 104.1(16) . . ?
C30E C27E C28E 109.4(18) . . ?
C30E C27E C29E 105.4(18) . . ?
C27E C28E H28A 109.5 . . ?
C27E C28E H28B 109.5 . . ?
C27E C28E H28C 109.5 . . ?
H28A C28E H28B 109.5 . . ?
H28A C28E H28C 109.5 . . ?
H28B C28E H28C 109.5 . . ?
C27E C29E H29A 109.5 . . ?
C27E C29E H29B 109.5 . . ?
C27E C29E H29C 109.5 . . ?
H29A C29E H29B 109.5 . . ?
H29A C29E H29C 109.5 . . ?
H29B C29E H29C 109.5 . . ?
C27E C30E H30A 109.5 . . ?
C27E C30E H30B 109.5 . . ?
C27E C30E H30C 109.5 . . ?
H30A C30E H30B 109.5 . . ?
H30A C30E H30C 109.5 . . ?
H30B C30E H30C 109.5 . . ?
C0AA O1S H1S 109.5 . . ?
O1S C0AA H0AA 109.5 . . ?
O1S C0AA H0AB 109.5 . . ?
O1S C0AA H0AC 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
Gd1 O1W H1WA 111.4 . . ?
Gd1 O1W H1WB 111.6 . . ?
H1WA O1W H1WB 102.3 . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 544 electrons were
found in a volume of  2960 A^3 in 6 voids per unit cell.
This is consistent with the presence of 34 H2O, 6 MeOH and
 4 MeCN per Formula Unit which account for 528 electrons
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 27.0 4.0 ?
2 0.000 0.000 0.500 1200.2 208.6 '15 H2O, 3 MeOH'
3 0.000 0.500 1.000 1200.2 208.6 '15 H2O, 3 MeOH'
4 0.000 0.500 0.500 27.0 4.0 ?
5 0.309 0.777 0.023 140.2 34.7 '1 H2O, 1 MeCN'
6 0.309 0.723 0.523 140.2 34.4 '1 H2O, 1 MeCN'
7 0.424 0.558 0.354 35.2 3.6 ?
8 0.424 0.942 0.854 35.2 3.6 ?
9 0.576 0.058 0.146 35.2 3.6 ?
10 0.576 0.442 0.646 35.2 3.6 ?
11 0.691 0.223 0.977 140.2 34.7 '1 H2O, 1 MeCN'
12 0.691 0.277 0.477 140.2 34.9 '1 H2O, 1 MeCN'


_olex2_submission_special_instructions 'No special instructions were received'
